1-benzyl-5-cyclopentyl-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 374683
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c12c(nn(c1CCN(C2)C1CCCC1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C1CCCC1)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C23H27N5OS/c29-23(25-14-21-24-11-13-30-21)22-19-16-27(18-8-4-5-9-18)12-10-20(19)28(26-22)15-17-6-2-1-3-7-17/h1-3,6-7,11,13,18H,4-5,8-10,12,14-16H2,(H,25,29)
• InChIKey: VYYWPARZHMJWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-cyclopentyl-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-cyclopentyl-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-cyclopentyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54991025
• LogD (pH = 7.4): 2.3193717
• Log P: 3.069465
• 摩尔折射率: 130.5785 cm^3
• 极化性: 45.265152 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.7
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6