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

• ChemBase编号: 327099
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(nc(c(c1C)CC)C)Cc1nc(nn1CC(O)CC)c1ccncc1
• Canonical SMILES: CCC(Cn1nc(nc1Cn1nc(c(c1C)CC)C)c1ccncc1)O
• InChI: InChI=1S/C19H26N6O/c1-5-16(26)11-25-18(12-24-14(4)17(6-2)13(3)22-24)21-19(23-25)15-7-9-20-10-8-15/h7-10,16,26H,5-6,11-12H2,1-4H3
• InChIKey: SUOKDKOTLJYFMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.726277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.515347
• LogD (pH = 7.4): 2.5186968
• Log P: 2.5187397
• 摩尔折射率: 134.8512 cm^3
• 极化性: 38.828533 Å^3
• 极化表面积: 81.65 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: 1
• Log P: 2.82
• LOG S: -4.19
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7