1-[(3-chloro-2-fluorophenyl)methyl]-3-(1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 679203
• 分子式: C11H11ClFN5O
• 平均质量: 283.6893432
• 单一同位素质量: 283.0636159
• SMILES: c1(ncn(n1)C)NC(=O)NCc1c(c(Cl)ccc1)F
• Canonical SMILES: O=C(Nc1ncn(n1)C)NCc1cccc(c1F)Cl
• InChI: InChI=1S/C11H11ClFN5O/c1-18-6-15-10(17-18)16-11(19)14-5-7-3-2-4-8(12)9(7)13/h2-4,6H,5H2,1H3,(H2,14,16,17,19)
• InChIKey: HFUYZRPCHYQUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-2-fluorophenyl)methyl]-3-(1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[(3-chloro-2-fluorophenyl)methyl]-3-(1-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(3-chloro-2-fluorobenzyl)-N'-(1-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.676485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9924325
• LogD (pH = 7.4): 1.992411
• Log P: 1.9924328
• 摩尔折射率: 82.1517 cm^3
• 极化性: 25.372969 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: 2.35
• LOG S: -3.27
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3