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

• ChemBase编号: 320671
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)CCN1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C19H28N6O2/c1-15-4-3-5-16(14-15)25-12-10-24(11-13-25)9-7-18(26)20-8-6-17-21-22-19(27)23(17)2/h3-5,14H,6-13H2,1-2H3,(H,20,26)(H,22,27)
• InChIKey: CGYXHXYCGRSVRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.978148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4202156
• LogD (pH = 7.4): 0.35226315
• Log P: 1.0776402
• 摩尔折射率: 105.2834 cm^3
• 极化性: 39.697315 Å^3
• 极化表面积: 80.28 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: 2
• Log P: -0.38
• LOG S: -2.9
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 7