6-chloro-N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 861866
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(C(=O)NC2CCN(CC2)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)Cl
• Canonical SMILES: CN1CCC(CC1)NC(=O)c1cc(nc2c1cc(Cl)cc2)c1c[nH]nc1
• InChI: InChI=1S/C19H20ClN5O/c1-25-6-4-14(5-7-25)23-19(26)16-9-18(12-10-21-22-11-12)24-17-3-2-13(20)8-15(16)17/h2-3,8-11,14H,4-7H2,1H3,(H,21,22)(H,23,26)
• InChIKey: QCQSLUGJKHNAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-chloro-N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.208336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7227461
• LogD (pH = 7.4): 1.0240083
• Log P: 2.1733272
• 摩尔折射率: 102.6619 cm^3
• 极化性: 41.258877 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.69
• LOG S: -4.19
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3