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

• ChemBase编号: 403100
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(ccn1)C)CN1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nccn1C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H24N6O/c1-25-12-10-21-19(25)14-26-11-2-3-16(13-26)20(27)23-17-6-4-15(5-7-17)18-8-9-22-24-18/h4-10,12,16H,2-3,11,13-14H2,1H3,(H,22,24)(H,23,27)
• InChIKey: PGQHTTFSFHEKPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.103063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11764582
• LogD (pH = 7.4): 1.3500623
• Log P: 1.6277455
• 摩尔折射率: 106.9855 cm^3
• 极化性: 41.132008 Å^3
• 极化表面积: 78.84 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: 1.4
• LOG S: -3.05
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5