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

• ChemBase编号: 331539
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cnc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H21N5O/c1-15-4-6-16(7-5-15)20-13-25-26-21(20)18-3-2-10-27(14-18)22(28)17-8-9-19(11-23)24-12-17/h4-9,12-13,18H,2-3,10,14H2,1H3,(H,25,26)
• InChIKey: BEKDYIVQWPVTDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9150696
• LogD (pH = 7.4): 2.9151356
• Log P: 2.9151363
• 摩尔折射率: 108.6286 cm^3
• 极化性: 41.69829 Å^3
• 极化表面积: 85.67 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.18
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 3