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

• ChemBase编号: 543368
• 分子式: C28H32N6O2
• 平均质量: 484.59268
• 单一同位素质量: 484.25867429
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1nc2c([nH]1)cccc2)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C28H32N6O2/c35-21-11-15-33(16-12-21)28(36)27-22-18-32(19-26-29-23-8-4-5-9-24(23)30-26)14-13-25(22)34(31-27)17-10-20-6-2-1-3-7-20/h1-9,21,35H,10-19H2,(H,29,30)
• InChIKey: KAYJDPPGOUCGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[5-(1H-benzimidazol-2-ylmethyl)-1-(2-phenylethyl)-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: 11.480052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.733352
• LogD (pH = 7.4): 2.1630378
• Log P: 2.1726253
• 摩尔折射率: 151.2434 cm^3
• 极化性: 54.188225 Å^3
• 极化表面积: 90.28 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: 1.52
• LOG S: -5.48
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 6