5-[4-(1H-indol-3-yl)butan-2-yl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 786454
• 分子式: C24H30F3N5O
• 平均质量: 461.5231096
• 单一同位素质量: 461.24024527
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)C(CCc1c[nH]c2c1cccc2)C)C(=O)N(C)C
• Canonical SMILES: CC(N1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)N(C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H30F3N5O/c1-16(8-9-17-14-28-20-7-5-4-6-18(17)20)31-12-10-21-19(15-31)22(23(33)30(2)3)29-32(21)13-11-24(25,26)27/h4-7,14,16,28H,8-13,15H2,1-3H3
• InChIKey: XYQJSNXSDLZNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-indol-3-yl)butan-2-yl]-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-[4-(1H-indol-3-yl)butan-2-yl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(1H-indol-3-yl)-1-methylpropyl]-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

• Acid pKa: 17.304564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83656013
• LogD (pH = 7.4): 2.628285
• Log P: 3.5477228
• 摩尔折射率: 134.6772 cm^3
• 极化性: 46.56086 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -6.22
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 7