1-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 595821
• 分子式: C14H16ClN5O2
• 平均质量: 321.76214
• 单一同位素质量: 321.09925246
• SMILES: n1(c2c(NC(=O)NCC3OCCC3)cc(cc2)Cl)ncnc1
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1n1cncn1)NCC1CCCO1
• InChI: InChI=1S/C14H16ClN5O2/c15-10-3-4-13(20-9-16-8-18-20)12(6-10)19-14(21)17-7-11-2-1-5-22-11/h3-4,6,8-9,11H,1-2,5,7H2,(H2,17,19,21)
• InChIKey: FWVNNDDDFMWVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• 别名: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-N'-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.25631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5229244
• LogD (pH = 7.4): 1.5230124
• Log P: 1.5230193
• 摩尔折射率: 85.0897 cm^3
• 极化性: 31.78771 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.64
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4