3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase编号: 832469
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCN1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C18H26N6O2/c1-13-4-3-5-15(12-13)24-10-8-23(9-11-24)7-6-16(25)19-14(2)17-20-18(26)22-21-17/h3-5,12,14H,6-11H2,1-2H3,(H,19,25)(H2,20,21,22,26)
• InChIKey: JTBFKJWEXPAMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.569193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2712075
• LogD (pH = 7.4): 0.46246484
• Log P: 0.79265
• 摩尔折射率: 100.1812 cm^3
• 极化性: 37.86047 Å^3
• 极化表面积: 89.07 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: 0.03
• LOG S: -3.15
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6