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

• ChemBase编号: 549136
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H24N4O/c1-13(2)15-12-17(21(3)20-15)18(23)22-11-7-5-9-16(22)14-8-4-6-10-19-14/h4,6,8,10,12-13,16H,5,7,9,11H2,1-3H3
• InChIKey: MEEHONOHBITNPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6302514
• LogD (pH = 7.4): 2.644403
• Log P: 2.6445868
• 摩尔折射率: 101.3244 cm^3
• 极化性: 34.352142 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.6
• LOG S: -0.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3