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

• ChemBase编号: 758195
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cccn1C)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C21H23N5O2/c1-25-11-3-6-19(25)21(28)26-12-8-15(9-13-26)20(27)23-17-5-2-4-16(14-17)18-7-10-22-24-18/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H,22,24)(H,23,27)
• InChIKey: OJOWZOYTJMIZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1-methylpyrrole-2-carbonyl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8734653
• LogD (pH = 7.4): 1.8736082
• Log P: 1.8736225
• 摩尔折射率: 109.8231 cm^3
• 极化性: 41.490734 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.31
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4