1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 351236
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: c12c(nn(c1CCN(C2)C1CCSC1)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C1CSCC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H29N5OS/c1-15(2)12-26-19-5-8-25(17-6-9-28-14-17)13-18(19)20(24-26)21(27)23-11-16-4-3-7-22-10-16/h3-4,7,10,15,17H,5-6,8-9,11-14H2,1-2H3,(H,23,27)
• InChIKey: UHQHRHRVPXHPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-(thiolan-3-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-N-(3-pyridinylmethyl)-5-(tetrahydro-3-thienyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14622024
• LogD (pH = 7.4): 1.5643321
• Log P: 1.9217544
• 摩尔折射率: 126.3463 cm^3
• 极化性: 43.737183 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: 1.79
• LOG S: -4.7
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5