4-benzyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 415270
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1CCN(CC1)CC)Cc1ccccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N5O2/c1-3-20-9-11-21(12-10-20)17(24)14-23-18(25)22(15(2)19-23)13-16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3
• InChIKey: MPGQXAKAEDHTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.551948
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8524894
• LogD (pH = 7.4): 0.6857265
• Log P: 0.9342872
• 摩尔折射率: 96.0705 cm^3
• 极化性: 36.78312 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.87
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5