1-(2,3-dihydro-1H-inden-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 470896
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: n1c(NC(=O)NC2Cc3c(C2)cccc3)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C13H14N4OS/c1-8-14-13(19-17-8)16-12(18)15-11-6-9-4-2-3-5-10(9)7-11/h2-5,11H,6-7H2,1H3,(H2,14,15,16,17,18)
• InChIKey: USQVGSINKLUDIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.271774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7682579
• LogD (pH = 7.4): 2.767708
• Log P: 2.768271
• 摩尔折射率: 75.9612 cm^3
• 极化性: 27.614204 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: 2.31
• LOG S: -3.18
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 2