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

• ChemBase编号: 614076
• 分子式: C20H21F3N6O
• 平均质量: 418.4155496
• 单一同位素质量: 418.17289398
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2nnn(c2)CCCc2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N6O/c1-14-12-17(20(21,22)23)26-18(25-14)9-10-24-19(30)16-13-29(28-27-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,24,30)
• InChIKey: DRLDYVRLULXBRD-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-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.726734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5559933
• LogD (pH = 7.4): 3.5559928
• Log P: 3.5560117
• 摩尔折射率: 116.5703 cm^3
• 极化性: 38.462395 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 9
• 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: -7.3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 8