N-(1-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 507147
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: c1(C(=O)C2CN(C(=O)Cn3ncc(c3)NC(=O)c3ccccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cn1ncc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H24N6O3/c1-26-11-9-23-21(26)20(30)17-8-5-10-27(13-17)19(29)15-28-14-18(12-24-28)25-22(31)16-6-3-2-4-7-16/h2-4,6-7,9,11-12,14,17H,5,8,10,13,15H2,1H3,(H,25,31)
• InChIKey: UAHCAXWQCASBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-(1-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)benzamide
• 别名: N-[1-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-1H-pyrazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.533976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0611836
• LogD (pH = 7.4): 1.077183
• Log P: 1.0773916
• 摩尔折射率: 127.5688 cm^3
• 极化性: 43.229107 Å^3
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.37
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 6