4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase编号: 773022
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1(c(nc(n1)C(C)C)Cc1c([nH]nc1C)C)c1c(cncc1)C
• Canonical SMILES: CC(c1nc(n(n1)c1ccncc1C)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H22N6/c1-10(2)17-19-16(8-14-12(4)20-21-13(14)5)23(22-17)15-6-7-18-9-11(15)3/h6-7,9-10H,8H2,1-5H3,(H,20,21)
• InChIKey: AUJDKGYGOJRGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• Acid pKa: 15.453298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9685793
• LogD (pH = 7.4): 2.4957461
• Log P: 2.9669166
• 摩尔折射率: 92.8951 cm^3
• 极化性: 34.51674 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.49
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4