N-{1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 430181
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H30N6O2/c1-6-15-13(2)17(24-23-15)18(27)25-11-8-14(9-12-25)26-16(7-10-21-26)22-19(28)20(3,4)5/h7,10,14H,6,8-9,11-12H2,1-5H3,(H,22,28)(H,23,24)
• InChIKey: MJPNLLUZAYSXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-(1-{1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 11.702415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2048435
• LogD (pH = 7.4): 2.2050076
• Log P: 2.2050312
• 摩尔折射率: 120.9974 cm^3
• 极化性: 40.662834 Å^3
• 极化表面积: 95.91 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -6.04
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4