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

• ChemBase编号: 470194
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [nH]1c(n[nH]c1=O)C(NCc1c(c(OC)ccc1)OCCCC)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NCc1cccc(c1OCCCC)OC
• InChI: InChI=1S/C16H24N4O3/c1-4-5-9-23-14-12(7-6-8-13(14)22-3)10-17-11(2)15-18-16(21)20-19-15/h6-8,11,17H,4-5,9-10H2,1-3H3,(H2,18,19,20,21)
• InChIKey: CMMGVTLZVUPNCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.407885
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0978854
• LogD (pH = 7.4): 2.135418
• Log P: 2.0892675
• 摩尔折射率: 87.2064 cm^3
• 极化性: 33.979694 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: 1.43
• LOG S: -2.75
• 极化表面积: 92.03 Å^2
• 可自由旋转的化学键: 9