2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 761048
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C23H22N4O/c1-16-8-10-17(11-9-16)21-14-25-26-22(21)19-6-4-12-27(15-19)23(28)20-7-3-2-5-18(20)13-24/h2-3,5,7-11,14,19H,4,6,12,15H2,1H3,(H,25,26)
• InChIKey: GXXZOASKBWXGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}benzonitrile
• IUPAC传统名: 2-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}benzonitrile
• 别名: 2-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 14.406329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7468922
• LogD (pH = 7.4): 3.7469575
• Log P: 3.7469585
• 摩尔折射率: 111.1575 cm^3
• 极化性: 42.607502 Å^3
• 极化表面积: 72.78 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: 1
• Log P: 2.72
• LOG S: -4.49
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 3