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

• ChemBase编号: 590104
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: c12c(nn(c1CCN(C2)Cc1c2OCOc2ccc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccc2c1OCO2)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C23H25N5O3S/c29-23(25-10-20-24-7-9-32-20)21-17-13-27(8-6-18(17)28(26-21)11-15-4-5-15)12-16-2-1-3-19-22(16)31-14-30-19/h1-3,7,9,15H,4-6,8,10-14H2,(H,25,29)
• InChIKey: JTEIODGKSUKTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1,3-benzodioxol-4-ylmethyl)-1-(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: 13.815334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1028214
• LogD (pH = 7.4): 2.0700364
• Log P: 2.1185737
• 摩尔折射率: 131.8742 cm^3
• 极化性: 45.935093 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.77
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7