N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 754920
• 分子式: C19H19F3N6O
• 平均质量: 404.3889696
• 单一同位素质量: 404.15724392
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2nnn(c2)Cc2ccccc2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N6O/c1-12-5-3-4-6-14(12)10-28-11-15(26-27-28)18(29)23-8-7-17-24-13(2)9-16(25-17)19(20,21)22/h3-6,9,11H,7-8,10H2,1-2H3,(H,23,29)
• InChIKey: LEMXXSSSOYSWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.71713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3612616
• LogD (pH = 7.4): 3.3612604
• Log P: 3.3612797
• 摩尔折射率: 112.2555 cm^3
• 极化性: 36.643147 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -6.42
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6