N-(butan-2-yl)-4-[5-(2-methylbenzamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 746812
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC(CC)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CCC(NC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-16(3)23-21(28)25-13-10-17(11-14-25)26-19(9-12-22-26)24-20(27)18-8-6-5-7-15(18)2/h5-9,12,16-17H,4,10-11,13-14H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: XFDSQBSMEBYJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-4-[5-(2-methylbenzamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: 4-[5-(2-methylbenzamido)pyrazol-1-yl]-N-(sec-butyl)piperidine-1-carboxamide
• 别名: N-(sec-butyl)-4-{5-[(2-methylbenzoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.175105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5353687
• LogD (pH = 7.4): 2.5354385
• Log P: 2.5354395
• 摩尔折射率: 121.7765 cm^3
• 极化性: 41.547638 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -6.2
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4