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

• ChemBase编号: 712137
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1(c(nc2c1cccc2)C1CC1)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C21H21N5/c1-2-6-15(7-3-1)10-13-19-23-20(25-24-19)14-26-18-9-5-4-8-17(18)22-21(26)16-11-12-16/h1-9,16H,10-14H2,(H,23,24,25)
• InChIKey: WSEZVXXBLZTUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.800946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2963676
• LogD (pH = 7.4): 4.740999
• Log P: 4.753424
• 摩尔折射率: 102.4535 cm^3
• 极化性: 39.78865 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6