6-(cyclopropylmethoxy)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase ID: 556451
• Molecular Formular: C27H37N5O4
• Molecular Mass: 495.61378
• Monoisotopic Mass: 495.28455469
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(=O)N(CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CC(OCC2CC2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C27H37N5O4/c1-35-23-9-7-21(8-10-23)27-22(14-28-29-27)15-30-16-24(36-19-20-5-6-20)17-32(26(34)18-30)13-3-12-31-11-2-4-25(31)33/h7-10,14,20,24H,2-6,11-13,15-19H2,1H3,(H,28,29)
• InChIKey: MFAONTRZIJQUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527436
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.038779616
• LogD (pH = 7.4): 1.2496375
• Log P: 1.3669692
• Molar Refractivity: 137.9534 cm^3
• Polarizability: 54.352535 Å^3
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.32
• LOG S: -1.53
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 10