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

• ChemBase编号: 567293
• 分子式: C15H18F3N5O2
• 平均质量: 357.3309296
• 单一同位素质量: 357.1412595
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1c(nc(nc1)C)O)C)C(F)(F)F
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C15H18F3N5O2/c1-8(7-23-12(15(16,17)18)4-9(2)22-23)5-20-13(24)11-6-19-10(3)21-14(11)25/h4,6,8H,5,7H2,1-3H3,(H,20,24)(H,19,21,25)
• InChIKey: OLJFOIHBHDRURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-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: 10.94781
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.21126
• LogD (pH = 7.4): 2.2114944
• Log P: 2.2116184
• 摩尔折射率: 96.3331 cm^3
• 极化性: 30.609028 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.23
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6