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

• ChemBase编号: 594270
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCCC1CCc1ccccn1)C)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)14-18-15-20(24(3)23-18)21(26)25-13-7-5-9-19(25)11-10-17-8-4-6-12-22-17/h4,6,8,12,15-16,19H,5,7,9-11,13-14H2,1-3H3
• InChIKey: UZANAWKPGPJNFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1592393
• LogD (pH = 7.4): 3.20604
• Log P: 3.206673
• 摩尔折射率: 115.2788 cm^3
• 极化性: 39.878807 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.26
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6