1-(2,4-dichloro-3-methylphenyl)-3-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylurea

• ChemBase编号: 690997
• 分子式: C14H17Cl2N5O
• 平均质量: 342.22368
• 单一同位素质量: 341.08101555
• SMILES: c1(n(cnn1)CC)CN(C(=O)Nc1c(c(c(cc1)Cl)C)Cl)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)Nc1ccc(c(c1Cl)C)Cl)C
• InChI: InChI=1S/C14H17Cl2N5O/c1-4-21-8-17-19-12(21)7-20(3)14(22)18-11-6-5-10(15)9(2)13(11)16/h5-6,8H,4,7H2,1-3H3,(H,18,22)
• InChIKey: UXPBULWVYGVBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dichloro-3-methylphenyl)-3-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(2,4-dichloro-3-methylphenyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylurea
• 别名: N'-(2,4-dichloro-3-methylphenyl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.044993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.345357
• LogD (pH = 7.4): 2.3454647
• Log P: 2.3454754
• 摩尔折射率: 90.7978 cm^3
• 极化性: 32.924076 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4