1-{5-[(4-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one

• ChemBase ID: 591608
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CCc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c33-22-8-6-21(7-9-22)18-30-14-11-24-23(19-30)26(27(35)31-15-12-25(34)28-13-17-31)29-32(24)16-10-20-4-2-1-3-5-20/h1-9,33H,10-19H2,(H,28,34)
• InChIKey: QRWPWZDDNZKBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{5-[(4-hydroxyphenyl)methyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one
• Synonyms: 1-{[5-(4-hydroxybenzyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.49044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.757863
• LogD (pH = 7.4): 2.0337791
• Log P: 2.1517801
• Molar Refractivity: 146.7964 cm^3
• Polarizability: 51.066654 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -3.51
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 6