ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-{[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 605226
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNC1c2c(CCC1)cccc2
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC1CCCc2c1cccc2)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C27H28N4O3/c1-3-34-27(33)21-16-29-31(24-15-26(32)30(2)23-14-7-6-12-20(23)24)25(21)17-28-22-13-8-10-18-9-4-5-11-19(18)22/h4-7,9,11-12,14-16,22,28H,3,8,10,13,17H2,1-2H3
• InChIKey: MHLQJEKZTIWZED-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-{[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]pyrazole-4-carboxylate
• 别名: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-[(1,2,3,4-tetrahydro-1-naphthalenylamino)methyl]-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7061621
• LogD (pH = 7.4): 3.317075
• Log P: 3.6489463
• 摩尔折射率: 143.6813 cm^3
• 极化性: 50.172363 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.22
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5