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

• ChemBase编号: 441305
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c1(nnn(c1)C(c1c([nH]nc1C)C)C)c1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nnn(c1)C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C16H23N7/c1-9(2)6-13-7-14(20-19-13)15-8-23(22-21-15)12(5)16-10(3)17-18-11(16)4/h7-9,12H,6H2,1-5H3,(H,17,18)(H,19,20)
• InChIKey: FIFBGQCUJJDNJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.298547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9705014
• LogD (pH = 7.4): 2.973136
• Log P: 2.973175
• 摩尔折射率: 102.6813 cm^3
• 极化性: 34.846104 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.73
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5