6-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 384176
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(c2nc(C#N)ccc2)CCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H21N5/c1-15-7-9-16(10-8-15)19-13-23-25-21(19)17-4-3-11-26(14-17)20-6-2-5-18(12-22)24-20/h2,5-10,13,17H,3-4,11,14H2,1H3,(H,23,25)
• InChIKey: NFUATLKSUTZFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.455758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3191895
• LogD (pH = 7.4): 4.3196397
• Log P: 4.3196454
• 摩尔折射率: 104.4989 cm^3
• 极化性: 39.951702 Å^3
• 极化表面积: 68.6 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: 3.87
• LOG S: -5.27
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3