2-{1-cyclohexyl-5-[(dimethylamino)(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 427245
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C(c1cccc(c1)C)N(C)C)C1CCCCC1
• InChI: InChI=1S/C20H29N5O/c1-14-8-7-9-15(12-14)19(24(2)3)20-22-18(13-17(21)26)23-25(20)16-10-5-4-6-11-16/h7-9,12,16,19H,4-6,10-11,13H2,1-3H3,(H2,21,26)
• InChIKey: SCTOAITUISCDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-5-[(dimethylamino)(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-cyclohexyl-5-[(dimethylamino)(3-methylphenyl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-cyclohexyl-5-[(dimethylamino)(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.987557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5295553
• LogD (pH = 7.4): 3.3852696
• Log P: 3.4209297
• 摩尔折射率: 115.2092 cm^3
• 极化性: 39.78637 Å^3
• 极化表面积: 77.04 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: 2.96
• LOG S: -4.32
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6