1-[(3,4-dimethylphenyl)amino]-N-(4H-1,2,4-triazol-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 318142
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(C1(Nc2cc(c(cc2)C)C)CCCCC1)Nn1cnnc1
• Canonical SMILES: O=C(C1(CCCCC1)Nc1ccc(c(c1)C)C)Nn1cnnc1
• InChI: InChI=1S/C17H23N5O/c1-13-6-7-15(10-14(13)2)20-17(8-4-3-5-9-17)16(23)21-22-11-18-19-12-22/h6-7,10-12,20H,3-5,8-9H2,1-2H3,(H,21,23)
• InChIKey: HNBUMZOJYGDSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)amino]-N-(4H-1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: 1-[(3,4-dimethylphenyl)amino]-N-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
• 别名: 1-[(3,4-dimethylphenyl)amino]-N-4H-1,2,4-triazol-4-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.088809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8362669
• LogD (pH = 7.4): 1.8373431
• Log P: 1.8373649
• 摩尔折射率: 94.3347 cm^3
• 极化性: 33.893387 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.3
• LOG S: -3.45
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4