2-methyl-N-{1-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 654360
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(C)cccc2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C24H26N4O2/c1-17-7-3-5-9-20(17)23(29)26-22-11-14-25-28(22)19-12-15-27(16-13-19)24(30)21-10-6-4-8-18(21)2/h3-11,14,19H,12-13,15-16H2,1-2H3,(H,26,29)
• InChIKey: VZUFSQVQKPDNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-methyl-N-{2-[1-(2-methylbenzoyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-methyl-N-{1-[1-(2-methylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.716929
• LogD (pH = 7.4): 3.7169983
• Log P: 3.7169993
• 摩尔折射率: 130.2234 cm^3
• 极化性: 44.180622 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -6.68
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4