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

• ChemBase编号: 629422
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(cnn1)C)C(NC(=O)C1(Nc2cc(c(cc2)C)C)CCCCC1)C
• Canonical SMILES: O=C(C1(CCCCC1)Nc1ccc(c(c1)C)C)NC(c1nncn1C)C
• InChI: InChI=1S/C20H29N5O/c1-14-8-9-17(12-15(14)2)23-20(10-6-5-7-11-20)19(26)22-16(3)18-24-21-13-25(18)4/h8-9,12-13,16,23H,5-7,10-11H2,1-4H3,(H,22,26)
• InChIKey: PSGAYBXBIUMRKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.991562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9046586
• LogD (pH = 7.4): 2.9061394
• Log P: 2.9061594
• 摩尔折射率: 106.6929 cm^3
• 极化性: 39.33843 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5