1-[(2,4-dichlorophenyl)methyl]-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 527229
• 分子式: C12H13Cl2N5O
• 平均质量: 314.17052
• 单一同位素质量: 313.04971542
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H13Cl2N5O/c1-7-16-11(18-19(7)2)17-12(20)15-6-8-3-4-9(13)5-10(8)14/h3-5H,6H2,1-2H3,(H2,15,17,18,20)
• InChIKey: MONSQFDHRDNRBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dichlorophenyl)methyl]-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[(2,4-dichlorophenyl)methyl]-3-(dimethyl-1,2,4-triazol-3-yl)urea
• 别名: N-(2,4-dichlorobenzyl)-N'-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.683998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5768397
• LogD (pH = 7.4): 2.576819
• Log P: 2.5768404
• 摩尔折射率: 91.1808 cm^3
• 极化性: 29.262112 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: 3.18
• LOG S: -4.21
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3