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

• ChemBase编号: 751986
• 分子式: C22H26F3N5O
• 平均质量: 433.4699496
• 单一同位素质量: 433.20894514
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1cn(c2c1cccc2)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)CCC(F)(F)F)C
• InChI: InChI=1S/C22H26F3N5O/c1-27(2)21(31)20-17-14-29(10-8-19(17)30(26-20)11-9-22(23,24)25)13-15-12-28(3)18-7-5-4-6-16(15)18/h4-7,12H,8-11,13-14H2,1-3H3
• InChIKey: XILZXHXSEDOVAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(1-methyl-1H-indol-3-yl)methyl]-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-[(1-methylindol-3-yl)methyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[(1-methyl-1H-indol-3-yl)methyl]-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): 0.55875725
• LogD (pH = 7.4): 2.2477
• Log P: 2.6782763
• 摩尔折射率: 125.7991 cm^3
• 极化性: 42.893875 Å^3
• 极化表面积: 46.3 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: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -5.49
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5