3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 602508
• 分子式: C16H22ClN7O
• 平均质量: 363.84518
• 单一同位素质量: 363.15743604
• SMILES: n1c(n[nH]c1CCC(=O)NCc1c(N2CCN(CC2)C)nccc1)Cl
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H22ClN7O/c1-23-7-9-24(10-8-23)15-12(3-2-6-18-15)11-19-14(25)5-4-13-20-16(17)22-21-13/h2-3,6H,4-5,7-11H2,1H3,(H,19,25)(H,20,21,22)
• InChIKey: ZYQQSIWGWBOAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 8.420718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0750664
• LogD (pH = 7.4): 0.5692874
• Log P: 0.67236745
• 摩尔折射率: 99.7189 cm^3
• 极化性: 36.72968 Å^3
• 极化表面积: 90.04 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: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.19
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6