1-tert-butyl-5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 334749
• 分子式: C12H17ClN4
• 平均质量: 252.74318
• 单一同位素质量: 252.11417424
• SMILES: c1(n(nc(n1)C)C(C)(C)C)c1n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)c1nc(nn1C(C)(C)C)C)C
• InChI: InChI=1S/C12H17ClN4/c1-8-14-11(17(15-8)12(2,3)4)10-6-9(13)7-16(10)5/h6-7H,1-5H3
• InChIKey: PJIZKQXCLYYQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-(4-chloro-1-methylpyrrol-2-yl)-3-methyl-1,2,4-triazole
• 别名: 1-tert-butyl-5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• Log P: 2.48
• LOG S: -3.16
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 92.0049 cm^3
• 极化性: 26.914093 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8509896
• LogD (pH = 7.4): 2.8510215
• Log P: 2.851022