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编号: 591608
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 1-{5-[(4-hydroxyphenyl)methyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one
• 别名: 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

理论计算性质

JChem

• Acid pKa: 9.49044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.757863
• LogD (pH = 7.4): 2.0337791
• Log P: 2.1517801
• 摩尔折射率: 146.7964 cm^3
• 极化性: 51.066654 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.51
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 6