N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 551233
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(=O)n(n1)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H32N4O3/c1-26-23(29)10-9-22(25-26)24(30)28(12-13-31-2)17-18-6-5-11-27(16-18)21-14-19-7-3-4-8-20(19)15-21/h3-4,7-10,18,21H,5-6,11-17H2,1-2H3
• InChIKey: LCEFASRTRCSARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2660896
• LogD (pH = 7.4): 0.011236259
• Log P: 2.12156
• 摩尔折射率: 122.3058 cm^3
• 极化性: 46.259327 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -4.28
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6