1-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 484253
• 分子式: C16H19ClN8O
• 平均质量: 374.82806
• 单一同位素质量: 374.13703495
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)Nc1c(n2ncnc2)ccc(c1)Cl)C
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1n1cncn1)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C16H19ClN8O/c1-10(2)24-9-19-23-15(24)11(3)21-16(26)22-13-6-12(17)4-5-14(13)25-8-18-7-20-25/h4-11H,1-3H3,(H2,21,22,26)
• InChIKey: XZAMUGGTZCUITG-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-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC传统名: 1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-N'-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.216075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3887703
• LogD (pH = 7.4): 1.3889626
• Log P: 1.3889714
• 摩尔折射率: 102.5036 cm^3
• 极化性: 37.27372 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.49
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5