N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(thiophene-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 521899
• 分子式: C21H23N5O2S2
• 平均质量: 441.56962
• 单一同位素质量: 441.129317
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1sccc1)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1scnc1C)C(=O)NC1CC1)c1cccs1
• InChI: InChI=1S/C21H23N5O2S2/c1-13-17(30-12-22-13)7-9-26-16-6-8-25(21(28)18-3-2-10-29-18)11-15(16)19(24-26)20(27)23-14-4-5-14/h2-3,10,12,14H,4-9,11H2,1H3,(H,23,27)
• InChIKey: ZTMQVXBQCTZCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(thiophene-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(thiophene-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(2-thienylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.927772
• LogD (pH = 7.4): 1.9290919
• Log P: 1.9291089
• 摩尔折射率: 128.5095 cm^3
• 极化性: 43.416958 Å^3
• 极化表面积: 80.12 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: 1.5
• LOG S: -6.29
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6