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

• ChemBase编号: 562314
• 分子式: C21H22ClN5O2S2
• 平均质量: 476.01468
• 单一同位素质量: 475.09034465
• SMILES: c12c(nn(c1CCN(C(=O)c1c(ccs1)Cl)C2)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1sccc1Cl)CCc1scnc1C)NC1CC1
• InChI: InChI=1S/C21H22ClN5O2S2/c1-12-17(31-11-23-12)5-8-27-16-4-7-26(21(29)19-15(22)6-9-30-19)10-14(16)18(25-27)20(28)24-13-2-3-13/h6,9,11,13H,2-5,7-8,10H2,1H3,(H,24,28)
• InChIKey: WPULPUHGPFMALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorothiophene-2-carbonyl)-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3-chlorothiophene-2-carbonyl)-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(3-chloro-2-thienyl)carbonyl]-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 2.5318167
• LogD (pH = 7.4): 2.5331366
• Log P: 2.5331535
• 摩尔折射率: 133.3143 cm^3
• 极化性: 45.376144 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: 2.26
• LOG S: -6.94
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6