2-{5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 613419
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)20-14-26(11-5-10-25(20)13-16-8-9-16)22(28)19-12-18(23-24-19)17-6-3-4-7-21(17)27/h3-4,6-7,12,15-16,20,27H,5,8-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: OPDWOBDYGKECOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-(5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.611173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11427678
• LogD (pH = 7.4): 1.2833663
• Log P: 2.2288435
• Molar Refractivity: 111.5117 cm^3
• Polarizability: 43.706863 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -2.91
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5