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

• ChemBase编号: 580810
• 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(C)(C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)NC(C)(C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-7-5-6-8-17(15)19(27)23-18-9-12-22-26(18)16-10-13-25(14-11-16)20(28)24-21(2,3)4/h5-9,12,16H,10-11,13-14H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: JKBLWGQCLDWSEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2934232
• LogD (pH = 7.4): 2.2934928
• Log P: 2.2934937
• 摩尔折射率: 121.8907 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -6.58
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4