ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-{[(oxolan-2-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 476549
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCC1OCCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCC1CCCO1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C22H26N4O4/c1-3-29-22(28)17-13-24-26(20(17)14-23-12-15-7-6-10-30-15)19-11-21(27)25(2)18-9-5-4-8-16(18)19/h4-5,8-9,11,13,15,23H,3,6-7,10,12,14H2,1-2H3
• InChIKey: VQKAFPJGNFNQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-{[(oxolan-2-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-{[(oxolan-2-ylmethyl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-{[(tetrahydro-2-furanylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5498296
• LogD (pH = 7.4): 1.043861
• Log P: 1.3542693
• 摩尔折射率: 125.1416 cm^3
• 极化性: 43.21159 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6