N-(cyclopropylmethyl)-8-methyl-N-propyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 704688
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N(CC2CC2)CCC)c2c(nc(c3c[nH]nc3)c1)c(ccc2)C
• Canonical SMILES: CCCN(C(=O)c1cc(nc2c1cccc2C)c1c[nH]nc1)CC1CC1
• InChI: InChI=1S/C21H24N4O/c1-3-9-25(13-15-7-8-15)21(26)18-10-19(16-11-22-23-12-16)24-20-14(2)5-4-6-17(18)20/h4-6,10-12,15H,3,7-9,13H2,1-2H3,(H,22,23)
• InChIKey: HZBCAYCSGROIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-8-methyl-N-propyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-8-methyl-N-propyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-(cyclopropylmethyl)-8-methyl-N-propyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.384174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.939396
• LogD (pH = 7.4): 3.939476
• Log P: 3.9394815
• 摩尔折射率: 103.5585 cm^3
• 极化性: 41.525543 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6