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

• ChemBase编号: 777818
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)Cc1cc2c(OCO2)cc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)OCO2)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C24H27N5O3S/c1-27(11-18-13-33-14-25-18)24(30)23-19-12-28(7-6-20(19)29(26-23)10-16-2-3-16)9-17-4-5-21-22(8-17)32-15-31-21/h4-5,8,13-14,16H,2-3,6-7,9-12,15H2,1H3
• InChIKey: ISOGBXIZSOVCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.236094
• LogD (pH = 7.4): 2.289184
• Log P: 2.3505552
• 摩尔折射率: 136.9217 cm^3
• 极化性: 47.766148 Å^3
• 极化表面积: 72.72 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: 0
• Log P: 2.19
• LOG S: -2.97
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7