3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 849613
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCCSc1nnnn1C
• InChI: InChI=1S/C15H20N6OS/c1-21-15(18-19-20-21)23-10-9-16-14(22)17-13-8-4-6-11-5-2-3-7-12(11)13/h4,6,8H,2-3,5,7,9-10H2,1H3,(H2,16,17,22)
• InChIKey: GWSORYOMGRIBEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.681339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7873094
• LogD (pH = 7.4): 2.7873092
• Log P: 2.7873094
• 摩尔折射率: 105.9776 cm^3
• 极化性: 34.193977 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5