2-[3-(cyclopropylmethyl)-5-(2,3-dimethyl-1H-indol-7-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 598686
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc(nn1CCO)CC1CC1)c1c2[nH]c(c(c2ccc1)C)C
• Canonical SMILES: OCCn1nc(nc1c1cccc2c1[nH]c(c2C)C)CC1CC1
• InChI: InChI=1S/C18H22N4O/c1-11-12(2)19-17-14(11)4-3-5-15(17)18-20-16(10-13-6-7-13)21-22(18)8-9-23/h3-5,13,19,23H,6-10H2,1-2H3
• InChIKey: FXBAOSPYDMTNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-5-(2,3-dimethyl-1H-indol-7-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-5-(2,3-dimethyl-1H-indol-7-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-(cyclopropylmethyl)-5-(2,3-dimethyl-1H-indol-7-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.353948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2267551
• LogD (pH = 7.4): 3.2267897
• Log P: 3.2267902
• 摩尔折射率: 113.4055 cm^3
• 极化性: 36.052486 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.98
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5