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

• ChemBase编号: 453210
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(C2(CC2)c2ccccc2)nn(c1c1cc2nc([nH]c2cc1)CO)CCO
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)nc([nH]2)CO)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-11-10-26-19(14-6-7-16-17(12-14)23-18(13-28)22-16)24-20(25-26)21(8-9-21)15-4-2-1-3-5-15/h1-7,12,27-28H,8-11,13H2,(H,22,23)
• InChIKey: JNJLDNWKJNUMJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.827096
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6963553
• LogD (pH = 7.4): 2.738148
• Log P: 2.738851
• 摩尔折射率: 137.6968 cm^3
• 极化性: 41.828506 Å^3
• 极化表面积: 99.85 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: 3
• Log P: 1.64
• LOG S: -3.34
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6