1-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]urea

• ChemBase编号: 587620
• 分子式: C16H16ClN7O2
• 平均质量: 373.79694
• 单一同位素质量: 373.10540047
• SMILES: n1c(noc1CCNC(=O)Nc1c(n2ncnc2)ccc(c1)Cl)C1CC1
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1n1cncn1)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H16ClN7O2/c17-11-3-4-13(24-9-18-8-20-24)12(7-11)21-16(25)19-6-5-14-22-15(23-26-14)10-1-2-10/h3-4,7-10H,1-2,5-6H2,(H2,19,21,25)
• InChIKey: MRXKPWIJQAEYTM-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-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]urea
• IUPAC传统名: 1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]urea
• 别名: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-N'-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.265863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2015588
• LogD (pH = 7.4): 2.2016485
• Log P: 2.2016554
• 摩尔折射率: 98.1137 cm^3
• 极化性: 35.775883 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.87
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6