1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile

• ChemBase编号: 437947
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H22N4/c1-13-3-4-14(2)17(9-13)18-16(11-20-21-18)12-22-7-5-15(10-19)6-8-22/h3-4,9,11,15H,5-8,12H2,1-2H3,(H,20,21)
• InChIKey: KGNJSAQDPNXNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile
• 别名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.486645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98507345
• LogD (pH = 7.4): 2.7438064
• Log P: 3.4098046
• 摩尔折射率: 90.4959 cm^3
• 极化性: 35.18296 Å^3
• 极化表面积: 55.71 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: 2.5
• LOG S: -2.74
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3