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

• ChemBase编号: 619337
• 分子式: C14H18ClN5O3
• 平均质量: 339.77742
• 单一同位素质量: 339.10981714
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)Nc1c(c(Cl)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H18ClN5O3/c1-2-8-23-12-9(15)4-3-5-10(12)17-13(21)16-7-6-11-18-14(22)20-19-11/h3-5H,2,6-8H2,1H3,(H2,16,17,21)(H2,18,19,20,22)
• InChIKey: LMZUOOSOFAIVOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.312225
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.8046554
• LogD (pH = 7.4): 1.759103
• Log P: 1.8052738
• 摩尔折射率: 86.3409 cm^3
• 极化性: 32.433174 Å^3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.63
• LOG S: -3.07
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 7