1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carbonitrile

• ChemBase编号: 550152
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(C#N)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCC(CC1)C#N)C
• InChI: InChI=1S/C14H20N4O/c1-10(2)12-8-13(17(3)16-12)14(19)18-6-4-11(9-15)5-7-18/h8,10-11H,4-7H2,1-3H3
• InChIKey: IXOZXDYDCWVXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidine-4-carbonitrile
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1249772
• LogD (pH = 7.4): 1.1250503
• Log P: 1.1250513
• 摩尔折射率: 84.8648 cm^3
• 极化性: 27.363728 Å^3
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.12
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 2