1-{5-[(2-chlorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 676552
• 分子式: C27H31ClN4O3
• 平均质量: 495.01304
• 单一同位素质量: 494.20846855
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1c(Cl)cccc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccccc1Cl)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H31ClN4O3/c1-35-22-9-4-6-19(14-22)15-32-25-11-13-30(16-20-7-2-3-10-24(20)28)18-23(25)26(29-32)27(34)31-12-5-8-21(33)17-31/h2-4,6-7,9-10,14,21,33H,5,8,11-13,15-18H2,1H3
• InChIKey: NEVLQHUQCCYACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2-chlorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{5-[(2-chlorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-(2-chlorobenzyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.8668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.449188
• LogD (pH = 7.4): 3.3839006
• Log P: 3.4283156
• 摩尔折射率: 149.2981 cm^3
• 极化性: 52.49826 Å^3
• 极化表面积: 70.83 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: 1
• Log P: 3.42
• LOG S: -4.63
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5