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

• ChemBase编号: 511568
• 分子式: C18H16ClF3N6O
• 平均质量: 424.8074496
• 单一同位素质量: 424.1026215
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2nnn(c2)Cc2ccccc2Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16ClF3N6O/c1-11-8-15(18(20,21)22)25-16(24-11)6-7-23-17(29)14-10-28(27-26-14)9-12-4-2-3-5-13(12)19/h2-5,8,10H,6-7,9H2,1H3,(H,23,29)
• InChIKey: DYRPERCTFAOEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-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: 11.717057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4256427
• LogD (pH = 7.4): 3.4256415
• Log P: 3.425661
• 摩尔折射率: 112.0191 cm^3
• 极化性: 36.86838 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: 2.29
• LOG S: -6.58
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6