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

• ChemBase编号: 492719
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H24N4O2/c1-13(2)16-10-17(22(3)21-16)19(25)23-9-5-7-15(12-23)18(24)14-6-4-8-20-11-14/h4,6,8,10-11,13,15H,5,7,9,12H2,1-3H3
• InChIKey: BBSYKVXHBOCQGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.84331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7519711
• LogD (pH = 7.4): 1.7594796
• Log P: 1.7595764
• 摩尔折射率: 107.3917 cm^3
• 极化性: 36.26223 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.21
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4