N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]quinoline-2-carboxamide

• ChemBase编号: 637159
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(C(=O)N(CCCc2cn(nc2)C)C)ccc2c1cccc2
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C18H20N4O/c1-21(11-5-6-14-12-19-22(2)13-14)18(23)17-10-9-15-7-3-4-8-16(15)20-17/h3-4,7-10,12-13H,5-6,11H2,1-2H3
• InChIKey: GLEWLVLYZBPZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]quinoline-2-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]quinoline-2-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]quinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7001982
• LogD (pH = 7.4): 2.700305
• Log P: 2.7003062
• 摩尔折射率: 101.3511 cm^3
• 极化性: 35.321472 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5