1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 745397
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H17N5OS/c20-14(15-6-7-21-13-9-16-19-18-13)17-12-5-4-10-2-1-3-11(10)8-12/h4-5,8-9H,1-3,6-7H2,(H2,15,17,20)(H,16,18,19)
• InChIKey: XLBJSEHFXLKWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.5638747
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.28798
• LogD (pH = 7.4): 2.0720675
• Log P: 2.291624
• 摩尔折射率: 85.7244 cm^3
• 极化性: 31.426622 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 2.73
• LOG S: -3.74
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5