2-cyclopropyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)pyrimidine-5-carboxamide

• ChemBase编号: 489623
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1cnc(nc1)C1CC1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C17H20F3N5O/c1-10(9-25-14(17(18,19)20)5-11(2)24-25)6-23-16(26)13-7-21-15(22-8-13)12-3-4-12/h5,7-8,10,12H,3-4,6,9H2,1-2H3,(H,23,26)
• InChIKey: QWFSHHWRQJNIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.166861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9295313
• LogD (pH = 7.4): 1.9298859
• Log P: 1.9298911
• 摩尔折射率: 101.4379 cm^3
• 极化性: 32.832943 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.37
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7