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

• ChemBase编号: 575440
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c(C#N)cccc2)CC1)c1cc(ccc1)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C23H22N4O/c1-16-5-4-7-18(13-16)21-15-25-26-22(21)17-9-11-27(12-10-17)23(28)20-8-3-2-6-19(20)14-24/h2-8,13,15,17H,9-12H2,1H3,(H,25,26)
• InChIKey: KLBDFCWVTPSUFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7053354
• LogD (pH = 7.4): 3.705401
• Log P: 3.7054017
• 摩尔折射率: 111.2563 cm^3
• 极化性: 42.608627 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: 2.7
• LOG S: -4.47
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 3