2-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 739191
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(n(n1)CCO)CCCn1nc(cc1C)C)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1CCCn1nc(cc1C)C)C(c1ccccc1)O
• InChI: InChI=1S/C19H25N5O2/c1-14-13-15(2)23(21-14)10-6-9-17-20-19(22-24(17)11-12-25)18(26)16-7-4-3-5-8-16/h3-5,7-8,13,18,25-26H,6,9-12H2,1-2H3
• InChIKey: UEOSJZCUVICGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 12.398231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6454843
• LogD (pH = 7.4): 1.6485575
• Log P: 1.6486013
• 摩尔折射率: 123.1509 cm^3
• 极化性: 37.82587 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.13
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 8