4-methoxy-3,5-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 822841
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1c(N2CC(CNC(=O)c3cc(c(c(c3)C)OC)C)CC2)cnn(c1=O)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N4O3/c1-13-7-16(8-14(2)19(13)27-4)20(26)21-10-15-5-6-24(12-15)17-9-18(25)23(3)22-11-17/h7-9,11,15H,5-6,10,12H2,1-4H3,(H,21,26)
• InChIKey: AHBKACNBGXVCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3,5-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-methoxy-3,5-dimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 4-methoxy-3,5-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.257771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4132842
• LogD (pH = 7.4): 1.4132855
• Log P: 1.4132856
• 摩尔折射率: 106.7117 cm^3
• 极化性: 39.01782 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5