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

• ChemBase编号: 605479
• 分子式: C19H19F3N6O
• 平均质量: 404.3889696
• 单一同位素质量: 404.15724392
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2nnn(c2)CCc2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N6O/c1-13-11-16(19(20,21)22)25-17(24-13)7-9-23-18(29)15-12-28(27-26-15)10-8-14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,23,29)
• InChIKey: JUVDPPCUDLSRFR-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-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.726154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.135754
• LogD (pH = 7.4): 3.1357534
• Log P: 3.1357725
• 摩尔折射率: 111.9693 cm^3
• 极化性: 36.644485 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -6.88
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7