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

• ChemBase编号: 485470
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1c(N2CC(CNC(=O)c3cc(c(cc3)O)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-7-14(3-4-16(12)23)18(25)19-9-13-5-6-22(11-13)15-8-17(24)21(2)20-10-15/h3-4,7-8,10,13,23H,5-6,9,11H2,1-2H3,(H,19,25)
• InChIKey: AIJWWFDFZYYTRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.844937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7537738
• LogD (pH = 7.4): 0.7387476
• Log P: 0.75397015
• 摩尔折射率: 97.1882 cm^3
• 极化性: 35.351166 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.48
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4