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

• ChemBase编号: 662160
• 分子式: C16H18ClN7O2
• 平均质量: 375.81282
• 单一同位素质量: 375.12105053
• SMILES: n1c(noc1CCC)CN(C(=O)Nc1c(n2ncnc2)ccc(c1)Cl)C
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Nc1cc(Cl)ccc1n1cncn1)C
• InChI: InChI=1S/C16H18ClN7O2/c1-3-4-15-21-14(22-26-15)8-23(2)16(25)20-12-7-11(17)5-6-13(12)24-10-18-9-19-24/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,25)
• InChIKey: SFNZPQPLBWVBET-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-methyl-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]urea
• IUPAC传统名: 1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]urea
• 别名: N'-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-N-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.124729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6003773
• LogD (pH = 7.4): 2.6004646
• Log P: 2.6004739
• 摩尔折射率: 100.1397 cm^3
• 极化性: 36.486378 Å^3
• 极化表面积: 101.97 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: 1
• Log P: 1.87
• LOG S: -3.54
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6