6-(4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 701488
• 分子式: C18H16ClN7O
• 平均质量: 381.81894
• 单一同位素质量: 381.11048585
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C18H16ClN7O/c1-12-9-22-17-15(19)16(23-26(17)11-12)18(27)25-6-4-24(5-7-25)14-3-2-13(8-20)10-21-14/h2-3,9-11H,4-7H2,1H3
• InChIKey: WTSCWCGFWSTYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 6-{4-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4249628
• LogD (pH = 7.4): 2.425397
• Log P: 2.4254024
• 摩尔折射率: 112.5462 cm^3
• 极化性: 37.309353 Å^3
• 极化表面积: 90.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.77
• 极化表面积: 90.42 Å^2
• 可自由旋转的化学键: 2