1-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(1-ethyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 653873
• 分子式: C14H17ClFN5O
• 平均质量: 325.7690832
• 单一同位素质量: 325.11056609
• SMILES: c1(nnn(c1)CC)NC(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCn1nnc(c1)NC(=O)N(Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C14H17ClFN5O/c1-3-20(8-10-11(15)6-5-7-12(10)16)14(22)17-13-9-21(4-2)19-18-13/h5-7,9H,3-4,8H2,1-2H3,(H,17,22)
• InChIKey: SZLOMHADZVQRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(1-ethyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(1-ethyl-1,2,3-triazol-4-yl)urea
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-N'-(1-ethyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.86213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1510382
• LogD (pH = 7.4): 3.1508977
• Log P: 3.15104
• 摩尔折射率: 96.096 cm^3
• 极化性: 30.816637 Å^3
• 极化表面积: 63.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.76
• 极化表面积: 63.05 Å^2