1-{3-methyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide

• ChemBase编号: 633282
• 分子式: C14H13F3N4O
• 平均质量: 310.2744296
• 单一同位素质量: 310.10414572
• SMILES: C1(c2n(nc(n2)C)c2cc(C(F)(F)F)ccc2)(CC1)C(=O)N
• Canonical SMILES: Cc1nn(c(n1)C1(CC1)C(=O)N)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4O/c1-8-19-12(13(5-6-13)11(18)22)21(20-8)10-4-2-3-9(7-10)14(15,16)17/h2-4,7H,5-6H2,1H3,(H2,18,22)
• InChIKey: LSRYHBZOCXJCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{5-methyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}cyclopropane-1-carboxamide
• 别名: 1-{3-methyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0514765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6197302
• LogD (pH = 7.4): 2.619746
• Log P: 2.6197462
• 摩尔折射率: 74.0722 cm^3
• 极化性: 27.28604 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.27
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4