2-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 371556
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)C(=O)c1ccccn1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-4-24-18(12-17(22-24)14(2)3)20(26)23-11-7-8-15(13-23)19(25)16-9-5-6-10-21-16/h5-6,9-10,12,14-15H,4,7-8,11,13H2,1-3H3
• InChIKey: PTHLLCSTJNBOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidine-3-carbonyl]pyridine
• 别名: {1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.278306
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5015666
• LogD (pH = 7.4): 2.5022264
• Log P: 2.5022347
• 摩尔折射率: 111.7683 cm^3
• 极化性: 38.10506 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 1.19
• LOG S: -2.8
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5