1-tert-butyl-3-cyclopropyl-5-[2-(ethylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 836244
• 分子式: C13H23N3S
• 平均质量: 253.40682
• 单一同位素质量: 253.16126875
• SMILES: n1n(c(nc1C1CC1)CCSCC)C(C)(C)C
• Canonical SMILES: CCSCCc1nc(nn1C(C)(C)C)C1CC1
• InChI: InChI=1S/C13H23N3S/c1-5-17-9-8-11-14-12(10-6-7-10)15-16(11)13(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: OADJJQLWKTVWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-cyclopropyl-5-[2-(ethylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-cyclopropyl-5-[2-(ethylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-tert-butyl-3-cyclopropyl-5-[2-(ethylthio)ethyl]-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): 3.2302554
• LogD (pH = 7.4): 3.23059
• Log P: 3.2305944
• 摩尔折射率: 86.2844 cm^3
• 极化性: 28.60104 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.96
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6