1-tert-butyl-5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 426983
• 分子式: C12H21N3S
• 平均质量: 239.38024
• 单一同位素质量: 239.14561869
• SMILES: n1(c(nc(n1)C)CSCC1CC1)C(C)(C)C
• Canonical SMILES: Cc1nn(c(n1)CSCC1CC1)C(C)(C)C
• InChI: InChI=1S/C12H21N3S/c1-9-13-11(8-16-7-10-5-6-10)15(14-9)12(2,3)4/h10H,5-8H2,1-4H3
• InChIKey: PFSOKOTXUFIJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1,2,4-triazole
• 别名: 1-tert-butyl-5-{[(cyclopropylmethyl)thio]methyl}-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.498789
• LogD (pH = 7.4): 2.498833
• Log P: 2.4988334
• 摩尔折射率: 81.4776 cm^3
• 极化性: 26.840359 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.01
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5