2-{5-[(2-methyl-1H-1,3-benzodiazol-5-yl)methyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 783539
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc(n(n1)CCO)Cc1cc2nc([nH]c2cc1)C)C1(CC1)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1Cc1ccc2c(c1)nc([nH]2)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-15-23-18-8-7-16(13-19(18)24-15)14-20-25-21(26-27(20)11-12-28)22(9-10-22)17-5-3-2-4-6-17/h2-8,13,28H,9-12,14H2,1H3,(H,23,24)
• InChIKey: MZEHNYANXJJYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-methyl-1H-1,3-benzodiazol-5-yl)methyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(2-methyl-1H-1,3-benzodiazol-5-yl)methyl]-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[(2-methyl-1H-benzimidazol-5-yl)methyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 12.68345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7274725
• LogD (pH = 7.4): 3.4724216
• Log P: 3.504078
• 摩尔折射率: 130.0556 cm^3
• 极化性: 42.2196 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 2.13
• LOG S: -3.74
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6