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

• ChemBase编号: 785756
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1[nH]c(c(c1CCC(=O)NCc1c(N2CCN(CC2)C)nccc1)C)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H28N6O/c1-14-15(2)22-23-17(14)6-7-18(26)21-13-16-5-4-8-20-19(16)25-11-9-24(3)10-12-25/h4-5,8H,6-7,9-13H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: YWGRVVXECUNAAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.4198005
• 摩尔折射率: 105.3879 cm^3
• 极化性: 39.074993 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.266252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5759215
• LogD (pH = 7.4): 1.1106371

Provided by Chembridge

• Log P: 0.55
• LOG S: -2.27
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2