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

• ChemBase编号: 546237
• 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)N1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccn1C)Nc1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C21H23N5O2/c1-25-12-3-5-19(25)21(28)26-13-2-4-16(14-26)20(27)23-17-8-6-15(7-9-17)18-10-11-22-24-18/h3,5-12,16H,2,4,13-14H2,1H3,(H,22,24)(H,23,27)
• InChIKey: XHGGWZVBCSRIDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.103041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0293615
• LogD (pH = 7.4): 2.0295196
• Log P: 2.02953
• 摩尔折射率: 109.6691 cm^3
• 极化性: 41.4894 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: 0.77
• LOG S: -2.61
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4