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

• ChemBase编号: 604373
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(c(nc1)C)C)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(n1C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-16-22-13-20(25(16)2)15-26-10-4-6-17(14-26)21(28)24-18-7-3-8-19(12-18)27-11-5-9-23-27/h3,5,7-9,11-13,17H,4,6,10,14-15H2,1-2H3,(H,24,28)
• InChIKey: PARGLWGCCKKSMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0150478
• LogD (pH = 7.4): 0.91612166
• Log P: 1.812053
• 摩尔折射率: 111.6373 cm^3
• 极化性: 42.22162 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.45
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5