1-(1-benzothiophen-2-ylmethyl)-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 322949
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C14H15N5OS/c1-9-16-13(18-19(9)2)17-14(20)15-8-11-7-10-5-3-4-6-12(10)21-11/h3-7H,8H2,1-2H3,(H2,15,17,18,20)
• InChIKey: MCPZRYXWVSBVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophen-2-ylmethyl)-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-(1-benzothiophen-2-ylmethyl)-3-(dimethyl-1,2,4-triazol-3-yl)urea
• 别名: N-(1-benzothien-2-ylmethyl)-N'-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.682724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3772144
• LogD (pH = 7.4): 2.3771937
• Log P: 2.3772151
• 摩尔折射率: 94.6954 cm^3
• 极化性: 31.56203 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.98
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3