N-benzyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 713123
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCc2ccccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H28N6O3/c1-33-21-10-6-5-9-20(21)27-23(31)28-22-11-14-26-30(22)19-12-15-29(16-13-19)24(32)25-17-18-7-3-2-4-8-18/h2-11,14,19H,12-13,15-17H2,1H3,(H,25,32)(H2,27,28,31)
• InChIKey: TXDGQWSTNIHYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)piperidine-1-carboxamide
• 别名: N-benzyl-4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.721181
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3463764
• LogD (pH = 7.4): 2.3462415
• Log P: 2.3464391
• 摩尔折射率: 138.581 cm^3
• 极化性: 47.524704 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 2.69
• LOG S: -6.97
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5