3-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]benzonitrile

• ChemBase编号: 324937
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N2CCC(c3cc(C#N)ccc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)c1cccc(c1)C#N
• InChI: InChI=1S/C20H24N4O/c1-3-9-24-15(2)19(14-22-24)20(25)23-10-7-17(8-11-23)18-6-4-5-16(12-18)13-21/h4-6,12,14,17H,3,7-11H2,1-2H3
• InChIKey: KTRGEOPPFROALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]benzonitrile
• IUPAC传统名: 3-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]benzonitrile
• 别名: 3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}benzonitrile

理论计算性质

JChem

• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9052315
• LogD (pH = 7.4): 2.9052749
• Log P: 2.9052753
• 摩尔折射率: 110.7627 cm^3
• 极化性: 37.08219 Å^3

Provided by Chembridge

• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.89