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

• ChemBase编号: 329214
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CCCc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c33-22-10-8-21(9-11-22)17-30-15-12-24-23(18-30)26(27(35)31-16-13-28-25(34)19-31)29-32(24)14-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11,33H,4,7,12-19H2,(H,28,34)
• InChIKey: DJBAJFKLFAKORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-hydroxyphenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{5-[(4-hydroxyphenyl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• 别名: 4-{[5-(4-hydroxybenzyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.490428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9653249
• LogD (pH = 7.4): 2.241312
• Log P: 2.3593361
• 摩尔折射率: 146.698 cm^3
• 极化性: 51.067947 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.62
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 7