2-[3-(2-methylpropyl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 485612
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1(c(nc(n1)CC(C)C)CCc1c(n(nc1C)C)C)c1ncccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H26N6/c1-13(2)12-17-21-19(25(23-17)18-8-6-7-11-20-18)10-9-16-14(3)22-24(5)15(16)4/h6-8,11,13H,9-10,12H2,1-5H3
• InChIKey: OTPJMJIHYCDUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylpropyl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[3-(2-methylpropyl)-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazol-1-yl]pyridine
• 别名: 2-{3-isobutyl-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7378821
• LogD (pH = 7.4): 3.7407823
• Log P: 3.7408195
• 摩尔折射率: 112.5595 cm^3
• 极化性: 37.45417 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.57
• LOG S: -3.86
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6