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

• ChemBase编号: 673039
• 分子式: C23H25F3N4O
• 平均质量: 430.4660096
• 单一同位素质量: 430.1980461
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1c2c(ccc1)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1cccc2)CCC(F)(F)F)C
• InChI: InChI=1S/C23H25F3N4O/c1-28(2)22(31)21-19-15-29(12-10-20(19)30(27-21)13-11-23(24,25)26)14-17-8-5-7-16-6-3-4-9-18(16)17/h3-9H,10-15H2,1-2H3
• InChIKey: CGMOPDODYBETJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(naphthalen-1-ylmethyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(naphthalen-1-ylmethyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-(1-naphthylmethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0789151
• LogD (pH = 7.4): 2.8067353
• Log P: 3.3243606
• 摩尔折射率: 126.2661 cm^3
• 极化性: 43.393963 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -5.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5