5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-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: 576670
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1cc2c(OCO2)cc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H27N5O4S/c1-28(11-18-13-35-14-26-18)25(32)24-19-12-29(7-6-20(19)30(27-24)10-16-2-3-16)23(31)9-17-4-5-21-22(8-17)34-15-33-21/h4-5,8,13-14,16H,2-3,6-7,9-12,15H2,1H3
• InChIKey: DTAUUUVKJDJPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-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-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-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-ylacetyl)-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): 1.687172
• LogD (pH = 7.4): 1.6873144
• Log P: 1.6873163
• 摩尔折射率: 141.3022 cm^3
• 极化性: 49.411087 Å^3
• 极化表面积: 89.79 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: 2.54
• LOG S: -3.76
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7