1-tert-butyl-5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 493077
• 分子式: C12H18ClN5
• 平均质量: 267.75782
• 单一同位素质量: 267.12507328
• SMILES: c1(n(nc(n1)C)C(C)(C)C)C(n1ncc(c1)Cl)C
• Canonical SMILES: Clc1cnn(c1)C(c1nc(nn1C(C)(C)C)C)C
• InChI: InChI=1S/C12H18ClN5/c1-8(17-7-10(13)6-14-17)11-15-9(2)16-18(11)12(3,4)5/h6-8H,1-5H3
• InChIKey: FBKSXTLEJVMRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-[1-(4-chloropyrazol-1-yl)ethyl]-3-methyl-1,2,4-triazole
• 别名: 1-tert-butyl-5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4239037
• LogD (pH = 7.4): 2.4240115
• Log P: 2.424013
• 摩尔折射率: 94.7072 cm^3
• 极化性: 27.236662 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.08
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3