N-methyl-2-[4-(5-{[(2-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 504703
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(ncc1)C1CCN(CC(=O)NC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H26N6O2/c1-14-5-3-4-6-16(14)22-19(27)23-17-7-10-21-25(17)15-8-11-24(12-9-15)13-18(26)20-2/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,20,26)(H2,22,23,27)
• InChIKey: BIUIUILAIHVFHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(5-{[(2-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-methyl-2-[4-(5-{[(2-methylphenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]acetamide
• 别名: N-methyl-2-{4-[5-({[(2-methylphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Log P: 1.0707505
• 摩尔折射率: 117.5053 cm^3
• 极化性: 39.332245 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.707377
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.77906096
• LogD (pH = 7.4): 0.7925009

Provided by Chembridge

• Log P: 1.92
• LOG S: -3.54
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3