N-(1-methylpiperidin-4-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 451430
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)NC3CCN(CC3)C)c1)cccc2
• Canonical SMILES: CN1CCC(CC1)NC(=O)c1cc(nc2c1cccc2)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H27N5O/c1-15(2)27-14-16(13-23-27)21-12-19(18-6-4-5-7-20(18)25-21)22(28)24-17-8-10-26(3)11-9-17/h4-7,12-15,17H,8-11H2,1-3H3,(H,24,28)
• InChIKey: DICUWFNVGCCDLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-isopropylpyrazol-4-yl)-N-(1-methylpiperidin-4-yl)quinoline-4-carboxamide
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.304453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43297732
• LogD (pH = 7.4): 1.3130401
• Log P: 2.4663417
• 摩尔折射率: 122.2405 cm^3
• 极化性: 44.88895 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4