1-[4-({3-[2-(methylsulfanyl)ethyl]-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl}methyl)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 760672
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c1(n(nc(n1)CCSC)C(C)C)Cc1ccc(n2nnnc2)cc1
• Canonical SMILES: CSCCc1nn(c(n1)Cc1ccc(cc1)n1cnnn1)C(C)C
• InChI: InChI=1S/C16H21N7S/c1-12(2)23-16(18-15(19-23)8-9-24-3)10-13-4-6-14(7-5-13)22-11-17-20-21-22/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: RGLNTVDLQXRSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[2-(methylsulfanyl)ethyl]-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl}methyl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[4-({2-isopropyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}methyl)phenyl]-1,2,3,4-tetrazole
• 别名: 1-[4-({1-isopropyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)phenyl]-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8965275
• LogD (pH = 7.4): 2.8967834
• Log P: 2.8967865
• 摩尔折射率: 111.106 cm^3
• 极化性: 36.887646 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.44
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7