1-(2-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 417951
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H26N6O2/c1-24-17(12-16(23-24)14-6-3-2-4-7-14)22-19(27)21-9-11-25-10-5-8-15(13-25)18(20)26/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,20,26)(H2,21,22,27)
• InChIKey: XATUKOHHBXCTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(2-methyl-5-phenylpyrazol-3-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.270701
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.683889
• LogD (pH = 7.4): 0.08301526
• Log P: 1.0920335
• 摩尔折射率: 115.4845 cm^3
• 极化性: 40.75794 Å^3
• 极化表面积: 105.28 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: 4
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.87
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 6