2-{1-cyclohexyl-5-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 345898
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)c1nc(nn1C1CCCCC1)CC(=O)N
• InChI: InChI=1S/C19H24N6O2/c20-17(27)11-18-22-19(25(23-18)14-4-2-1-3-5-14)13-6-7-16-15(10-13)21-12-24(16)8-9-26/h6-7,10,12,14,26H,1-5,8-9,11H2,(H2,20,27)
• InChIKey: FIESYSCYAYMXIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.334177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6079459
• LogD (pH = 7.4): 1.8102893
• Log P: 1.813809
• 摩尔折射率: 123.1415 cm^3
• 极化性: 40.190735 Å^3
• 极化表面积: 111.85 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 111.85 Å^2
• 可自由旋转的化学键: 6