3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea

• ChemBase编号: 334793
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: n1c(NC(=O)NC2Cc3c(CC2)cccc3)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H16N4OS/c1-9-15-14(20-18-9)17-13(19)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-5,12H,6-8H2,1H3,(H2,15,16,17,18,19)
• InChIKey: LXARDPIPANGODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-(1,2,3,4-tetrahydronaphthalen-2-yl)urea

理论计算性质

JChem

• Acid pKa: 10.272345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.188497
• LogD (pH = 7.4): 3.187948
• Log P: 3.1885102
• 摩尔折射率: 80.5622 cm^3
• 极化性: 29.447704 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.76
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 2