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

• ChemBase编号: 553916
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C21H26N6O/c1-16-6-3-4-8-19(16)27-20(12-17(2)24-27)23-21(28)26-10-5-7-18(14-26)13-25-11-9-22-15-25/h3-4,6,8-9,11-12,15,18H,5,7,10,13-14H2,1-2H3,(H,23,28)
• InChIKey: HQPOEELCCHWHDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.921398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0290933
• LogD (pH = 7.4): 2.4935277
• Log P: 2.56191
• 摩尔折射率: 110.7305 cm^3
• 极化性: 41.833252 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 2.69
• LOG S: -4.26
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4