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

• ChemBase编号: 694746
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(n(n1)CCO)Cc1c([nH]nc1C)C)C1(CC1)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1Cc1c(C)n[nH]c1C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-13-16(14(2)22-21-13)12-17-20-18(23-24(17)10-11-25)19(8-9-19)15-6-4-3-5-7-15/h3-7,25H,8-12H2,1-2H3,(H,21,22)
• InChIKey: OILHEFPPEKMEKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.125742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6306357
• LogD (pH = 7.4): 2.633941
• Log P: 2.6339831
• 摩尔折射率: 120.133 cm^3
• 极化性: 36.470165 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: 1.8
• LOG S: -3.2
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6