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

• ChemBase编号: 432146
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)N)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(C(=O)N)C)Nc1ccccc1C
• InChI: InChI=1S/C19H26N6O2/c1-13-5-3-4-6-16(13)22-19(27)23-17-7-10-21-25(17)15-8-11-24(12-9-15)14(2)18(20)26/h3-7,10,14-15H,8-9,11-12H2,1-2H3,(H2,20,26)(H2,22,23,27)
• InChIKey: GUSCNOAMQMGLAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7074375
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5160105
• LogD (pH = 7.4): 1.0952257
• Log P: 1.4158387
• 摩尔折射率: 117.1025 cm^3
• 极化性: 39.332245 Å^3
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 5