1-[1-(2-phenylethyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 775447
• 分子式: C29H32N6O2
• 平均质量: 496.60338
• 单一同位素质量: 496.25867429
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1c2nccnc2ccc1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1nccn2)CCc1ccccc1
• InChI: InChI=1S/C29H32N6O2/c36-23-10-16-34(17-11-23)29(37)28-24-20-33(19-22-7-4-8-25-27(22)31-14-13-30-25)15-12-26(24)35(32-28)18-9-21-5-2-1-3-6-21/h1-8,13-14,23,36H,9-12,15-20H2
• InChIKey: RBQUAKHSFZYMFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[1-(2-phenylethyl)-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[1-(2-phenylethyl)-5-(5-quinoxalinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4670683
• LogD (pH = 7.4): 1.9383657
• Log P: 2.139033
• 摩尔折射率: 154.3983 cm^3
• 极化性: 55.59959 Å^3
• 极化表面积: 87.38 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: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.42
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6