1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazole

• ChemBase编号: 475495
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c1(nnn(c1)C(Cc1[nH]nc(c1)C)C)c1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nnn(c1)C(Cc1[nH]nc(c1)C)C)C
• InChI: InChI=1S/C16H23N7/c1-10(2)5-13-8-15(20-19-13)16-9-23(22-21-16)12(4)7-14-6-11(3)17-18-14/h6,8-10,12H,5,7H2,1-4H3,(H,17,18)(H,19,20)
• InChIKey: KNNWXXJSKAJRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1,2,3-triazole
• 别名: 4-(5-isobutyl-1H-pyrazol-3-yl)-1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 12.302859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7506537
• LogD (pH = 7.4): 2.7535324
• Log P: 2.7535746
• 摩尔折射率: 102.2745 cm^3
• 极化性: 34.847908 Å^3
• 极化表面积: 88.07 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: 2.59
• LOG S: -3.7
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6