5-[(3-methoxyphenyl)methyl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 543909
• 分子式: C20H25F3N4O2
• 平均质量: 410.4333096
• 单一同位素质量: 410.19296072
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1cc(OC)ccc1)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)N(C)C
• InChI: InChI=1S/C20H25F3N4O2/c1-25(2)19(28)18-16-13-26(12-14-5-4-6-15(11-14)29-3)9-7-17(16)27(24-18)10-8-20(21,22)23/h4-6,11H,7-10,12-13H2,1-3H3
• InChIKey: SIKBTOHWNNTSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-methoxybenzyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73408794
• LogD (pH = 7.4): 2.0133235
• Log P: 2.1274066
• 摩尔折射率: 116.2791 cm^3
• 极化性: 38.572395 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.28
• LOG S: -3.86
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5