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

• ChemBase编号: 504701
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1nccs1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1nccs1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C24H29N5O3S/c1-32-19-6-2-4-17(12-19)13-29-21-7-10-27(16-22-25-8-11-33-22)15-20(21)23(26-29)24(31)28-9-3-5-18(30)14-28/h2,4,6,8,11-12,18,30H,3,5,7,9-10,13-16H2,1H3
• InChIKey: CPZLLBNAJDNVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methoxyphenyl)methyl]-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(3-methoxyphenyl)methyl]-5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[1-(3-methoxybenzyl)-5-(1,3-thiazol-2-ylmethyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2064375
• LogD (pH = 7.4): 1.5495129
• Log P: 1.5562303
• 摩尔折射率: 139.0287 cm^3
• 极化性: 48.43619 Å^3
• 极化表面积: 83.72 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: 1.29
• LOG S: -3.51
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5