N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(2-methylpropyl)benzamide

• ChemBase编号: 859393
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1c(N2CC(CNC(=O)c3ccc(cc3)CC(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)10-16-4-6-18(7-5-16)21(27)22-12-17-8-9-25(14-17)19-11-20(26)24(3)23-13-19/h4-7,11,13,15,17H,8-10,12,14H2,1-3H3,(H,22,27)
• InChIKey: PSFIOHDXQGUFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(2-methylpropyl)benzamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(2-methylpropyl)benzamide
• 别名: 4-isobutyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.197951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2336907
• LogD (pH = 7.4): 2.233692
• Log P: 2.233692
• 摩尔折射率: 108.9579 cm^3
• 极化性: 40.238342 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6