N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 764284
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nnc1)CNC(=O)C(c1c(C)cccc1)N(C)C)C1CCCCC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C20H29N5O/c1-15-9-7-8-12-17(15)19(24(2)3)20(26)21-13-18-23-22-14-25(18)16-10-5-4-6-11-16/h7-9,12,14,16,19H,4-6,10-11,13H2,1-3H3,(H,21,26)
• InChIKey: VBKXPRVKVNVLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.139701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37753063
• LogD (pH = 7.4): 1.9733889
• Log P: 2.2764015
• 摩尔折射率: 105.2122 cm^3
• 极化性: 39.797543 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.55
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6