1-(3-chloro-2-propoxyphenyl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 440845
• 分子式: C15H20ClN5O2
• 平均质量: 337.8046
• 单一同位素质量: 337.13055259
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1c(c(Cl)ccc1)OCCC)C
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H20ClN5O2/c1-4-8-23-13-11(16)6-5-7-12(13)19-15(22)17-9(2)14-18-10(3)20-21-14/h5-7,9H,4,8H2,1-3H3,(H2,17,19,22)(H,18,20,21)
• InChIKey: KSVPMZYBIQNHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-propoxyphenyl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(3-chloro-2-propoxyphenyl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(3-chloro-2-propoxyphenyl)-N'-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 9.026132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0721822
• LogD (pH = 7.4): 3.062729
• Log P: 3.0725965
• 摩尔折射率: 90.9544 cm^3
• 极化性: 33.621662 Å^3
• 极化表面积: 91.93 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: 4
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.11
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6