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

• ChemBase编号: 610412
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1cnc(nc1)CC)C)C(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H20F3N5O/c1-4-14-20-7-12(8-21-14)15(25)22-6-10(2)9-24-13(16(17,18)19)5-11(3)23-24/h5,7-8,10H,4,6,9H2,1-3H3,(H,22,25)
• InChIKey: GYXXKNRXWRHMHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.198603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8632985
• LogD (pH = 7.4): 1.8636585
• Log P: 1.8636638
• 摩尔折射率: 98.6656 cm^3
• 极化性: 31.71914 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: 1.92
• LOG S: -3.43
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7