3-(1-{[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 373758
• 分子式: C16H23ClN4O3
• 平均质量: 354.83182
• 单一同位素质量: 354.1458683
• SMILES: [nH]1c(n[nH]c1=O)C(NCc1c(cc(c(c1)OCC)OCCC)Cl)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NCc1cc(OCC)c(cc1Cl)OCCC
• InChI: InChI=1S/C16H23ClN4O3/c1-4-6-24-14-8-12(17)11(7-13(14)23-5-2)9-18-10(3)15-19-16(22)21-20-15/h7-8,10,18H,4-6,9H2,1-3H3,(H2,19,20,21,22)
• InChIKey: ZUBAEDXGIZDNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]amino}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-chloro-5-ethoxy-4-propoxybenzyl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.168122
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8277813
• LogD (pH = 7.4): 2.6521225
• Log P: 2.6360517
• 摩尔折射率: 92.1588 cm^3
• 极化性: 35.884743 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.21
• LOG S: -3.67
• 极化表面积: 92.03 Å^2
• 可自由旋转的化学键: 9