N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 570088
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cccc2C)N(C)C)CC1OCCC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C24H31N5O2/c1-16-8-6-9-18-13-19(23(27(3)4)25-22(16)18)14-29(15-20-10-7-11-31-20)24(30)21-12-17(2)26-28(21)5/h6,8-9,12-13,20H,7,10-11,14-15H2,1-5H3
• InChIKey: BEMDZHVHYYBXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-1,3-dimethyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9270823
• LogD (pH = 7.4): 3.260554
• Log P: 3.2671092
• 摩尔折射率: 134.8741 cm^3
• 极化性: 47.29687 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.47
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5