1-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 748012
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c(nn(c1CCc1n[nH]c(c1C)C)CC(O)CC)c1ccncc1
• Canonical SMILES: CCC(Cn1nc(nc1CCc1n[nH]c(c1C)C)c1ccncc1)O
• InChI: InChI=1S/C18H24N6O/c1-4-15(25)11-24-17(6-5-16-12(2)13(3)21-22-16)20-18(23-24)14-7-9-19-10-8-14/h7-10,15,25H,4-6,11H2,1-3H3,(H,21,22)
• InChIKey: LZEKJPFIHIUDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.719823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3302605
• LogD (pH = 7.4): 2.3339236
• Log P: 2.3339703
• 摩尔折射率: 119.8429 cm^3
• 极化性: 36.991142 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7