2-methyl-1-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 535452
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n1(c(nc2c1cccc2)C)CCc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1nc2c(n1CCc1[nH]nc(n1)CCc1ccccc1)cccc2
• InChI: InChI=1S/C20H21N5/c1-15-21-17-9-5-6-10-18(17)25(15)14-13-20-22-19(23-24-20)12-11-16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,22,23,24)
• InChIKey: SVVIQMRUVXLVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-{2-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]ethyl}-1,3-benzodiazole
• 别名: 2-methyl-1-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.604945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.540756
• LogD (pH = 7.4): 4.2049823
• Log P: 4.2290072
• 摩尔折射率: 99.7537 cm^3
• 极化性: 38.60036 Å^3
• 极化表面积: 59.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.61
• 极化表面积: 59.39 Å^2