2-(1-ethyl-1H-pyrazol-4-yl)-7-methyl-N-(1-methylpiperidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 728939
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2nc3c(c(C(=O)NC4CN(CCC4)C)c2)ccc(c3)C)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2cc(C)ccc2c(c1)C(=O)NC1CCCN(C1)C
• InChI: InChI=1S/C22H27N5O/c1-4-27-13-16(12-23-27)20-11-19(18-8-7-15(2)10-21(18)25-20)22(28)24-17-6-5-9-26(3)14-17/h7-8,10-13,17H,4-6,9,14H2,1-3H3,(H,24,28)
• InChIKey: XPNMDLBJRLECRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-7-methyl-N-(1-methylpiperidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-7-methyl-N-(1-methylpiperidin-3-yl)quinoline-4-carboxamide
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-7-methyl-N-(1-methylpiperidin-3-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.339477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52430314
• LogD (pH = 7.4): 2.2916238
• Log P: 3.020591
• 摩尔折射率: 122.6421 cm^3
• 极化性: 44.807133 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: 3.78
• LOG S: -5.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4