1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 732641
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1(CC(=O)N2CCC(C(=O)Nc3cc(c4[nH]ncc4)ccc3)CC2)nccc1C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cn1nccc1C)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C21H24N6O2/c1-15-5-10-23-27(15)14-20(28)26-11-7-16(8-12-26)21(29)24-18-4-2-3-17(13-18)19-6-9-22-25-19/h2-6,9-10,13,16H,7-8,11-12,14H2,1H3,(H,22,25)(H,24,29)
• InChIKey: JBUOVBXFBIHMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(5-methylpyrazol-1-yl)acetyl]-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.934146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.097403
• LogD (pH = 7.4): 1.0978646
• Log P: 1.097883
• 摩尔折射率: 123.1716 cm^3
• 极化性: 42.647976 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 1.64
• LOG S: -3.46
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5