N,5-dimethyl-7-(trifluoromethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 632376
• 分子式: C18H21F3N6O
• 平均质量: 394.3941496
• 单一同位素质量: 394.17289398
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N(C(c1c(nn(c1C)C)C)C)C)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C18H21F3N6O/c1-9-7-14(18(19,20)21)27-15(22-9)8-13(24-27)17(28)25(5)11(3)16-10(2)23-26(6)12(16)4/h7-8,11H,1-6H3
• InChIKey: FWIISDOMKLIRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-7-(trifluoromethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-7-(trifluoromethyl)-N-[1-(trimethylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N,5-dimethyl-7-(trifluoromethyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1638827
• LogD (pH = 7.4): 2.1658497
• Log P: 2.1658747
• 摩尔折射率: 120.3921 cm^3
• 极化性: 35.416546 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.54
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4