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

• ChemBase编号: 748513
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(ncc1)C1CCN(CC(=O)NC2CC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C21H27N5O2/c1-15-4-2-3-5-18(15)21(28)24-19-8-11-22-26(19)17-9-12-25(13-10-17)14-20(27)23-16-6-7-16/h2-5,8,11,16-17H,6-7,9-10,12-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: QUCQPCJBFOQBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide
• IUPAC传统名: N-(2-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• 别名: N-(1-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.218175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43390405
• LogD (pH = 7.4): 1.1703488
• Log P: 1.4827905
• 摩尔折射率: 120.2552 cm^3
• 极化性: 41.130066 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.73
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6