1-[1-(2,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 736349
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: C1(c2n(c3c(cc(cc3)C)C)ncn2)(CC1)C(=O)N
• Canonical SMILES: Cc1ccc(c(c1)C)n1ncnc1C1(CC1)C(=O)N
• InChI: InChI=1S/C14H16N4O/c1-9-3-4-11(10(2)7-9)18-13(16-8-17-18)14(5-6-14)12(15)19/h3-4,7-8H,5-6H2,1-2H3,(H2,15,19)
• InChIKey: YDQXZWQACMUJRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.844545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2429945
• LogD (pH = 7.4): 2.2430124
• Log P: 2.2430127
• 摩尔折射率: 73.5565 cm^3
• 极化性: 27.889788 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.95
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3