5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 493191
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1c(ncs1)C)C(=O)N
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N)CCc1scnc1C
• InChI: InChI=1S/C14H17N5O2S/c1-8-11(22-7-16-8)2-3-12(20)19-5-4-10-9(6-19)13(14(15)21)18-17-10/h7H,2-6H2,1H3,(H2,15,21)(H,17,18)
• InChIKey: KFEPXVNTFVGXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.077767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38654137
• LogD (pH = 7.4): -0.46565574
• Log P: -0.38508946
• 摩尔折射率: 83.6241 cm^3
• 极化性: 30.745985 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.4
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 4