1-[5-(2-cyclopropylquinolin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 722507
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(nc(n1)C)CC(O)CC)c1cc(nc2c1cccc2)C1CC1
• Canonical SMILES: CCC(Cn1nc(nc1c1cc(nc2c1cccc2)C1CC1)C)O
• InChI: InChI=1S/C19H22N4O/c1-3-14(24)11-23-19(20-12(2)22-23)16-10-18(13-8-9-13)21-17-7-5-4-6-15(16)17/h4-7,10,13-14,24H,3,8-9,11H2,1-2H3
• InChIKey: DPZVKYJEXHQUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-cyclopropylquinolin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[5-(2-cyclopropylquinolin-4-yl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-[5-(2-cyclopropylquinolin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.725656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5132082
• LogD (pH = 7.4): 3.5183325
• Log P: 3.5183983
• 摩尔折射率: 115.0086 cm^3
• 极化性: 37.548965 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.31
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5