5-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 350706
• 分子式: C22H24ClF3N6O
• 平均质量: 480.9137696
• 单一同位素质量: 480.16522176
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1n(c2ncc(cc2)Cl)ccc1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)N(C)C
• InChI: InChI=1S/C22H24ClF3N6O/c1-29(2)21(33)20-17-14-30(10-7-18(17)32(28-20)11-8-22(24,25)26)13-16-4-3-9-31(16)19-6-5-15(23)12-27-19/h3-6,9,12H,7-8,10-11,13-14H2,1-2H3
• InChIKey: XBQVHZKZSSWSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]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-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 1.8441291
• LogD (pH = 7.4): 2.988375
• Log P: 3.0669785
• 摩尔折射率: 142.4072 cm^3
• 极化性: 44.389244 Å^3
• 极化表面积: 59.19 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: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -5.66
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6