2-(1-ethyl-1H-pyrazol-4-yl)-7-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 326245
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c1(C(=O)N(CC2N(CCC2)C)C)c2c(nc(c3cn(nc3)CC)c1)cc(cc2)F
• Canonical SMILES: CCn1ncc(c1)c1nc2cc(F)ccc2c(c1)C(=O)N(CC1CCCN1C)C
• InChI: InChI=1S/C22H26FN5O/c1-4-28-13-15(12-24-28)20-11-19(18-8-7-16(23)10-21(18)25-20)22(29)27(3)14-17-6-5-9-26(17)2/h7-8,10-13,17H,4-6,9,14H2,1-3H3
• InChIKey: ODQRXUWVIGWCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-7-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-7-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinoline-4-carboxamide
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-7-fluoro-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0819821
• LogD (pH = 7.4): 1.6487631
• Log P: 2.8735476
• 摩尔折射率: 122.714 cm^3
• 极化性: 44.488197 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5