2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 568986
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)C(=O)c1ccccn1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)11-16-12-18(23(3)22-16)20(26)24-10-6-7-15(13-24)19(25)17-8-4-5-9-21-17/h4-5,8-9,12,14-15H,6-7,10-11,13H2,1-3H3
• InChIKey: XBQVOQPHUUHZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[(3-isobutyl-1-methyl-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): 2.3333447
• LogD (pH = 7.4): 2.3340197
• Log P: 2.3340282
• 摩尔折射率: 111.5948 cm^3
• 极化性: 38.105473 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