5-[(2,4-dimethoxy-3-methylphenyl)methyl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 377049
• 分子式: C22H29F3N4O3
• 平均质量: 454.4858696
• 单一同位素质量: 454.21917547
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1c(c(c(cc1)OC)C)OC)C(=O)N(C)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)N(C)C
• InChI: InChI=1S/C22H29F3N4O3/c1-14-18(31-4)7-6-15(20(14)32-5)12-28-10-8-17-16(13-28)19(21(30)27(2)3)26-29(17)11-9-22(23,24)25/h6-7H,8-13H2,1-5H3
• InChIKey: VNCMVABYAVBTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,4-dimethoxy-3-methylphenyl)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-[(2,4-dimethoxy-3-methylphenyl)methyl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,4-dimethoxy-3-methylbenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2780259
• LogD (pH = 7.4): 2.364054
• Log P: 2.4311292
• 摩尔折射率: 127.7835 cm^3
• 极化性: 42.879486 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -4.15
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5