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

• ChemBase编号: 529255
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c12c(nn(c1CCN(C2)CC1CC1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)CC1CC1)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C19H25N5OS/c25-19(21-9-17-20-6-8-26-17)18-15-12-23(10-13-1-2-13)7-5-16(15)24(22-18)11-14-3-4-14/h6,8,13-14H,1-5,7,9-12H2,(H,21,25)
• InChIKey: HZNQTFNYFGRADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-bis(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1,5-bis(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1,5-bis(cyclopropylmethyl)-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: 13.815435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7316464
• LogD (pH = 7.4): 1.0007215
• Log P: 1.5514444
• 摩尔折射率: 113.4367 cm^3
• 极化性: 38.652744 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.53
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7