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

• ChemBase编号: 793623
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1c(N2CC(CNC(=O)c3c(occ3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccoc1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H20N4O3/c1-11-14(4-6-23-11)16(22)17-8-12-3-5-20(10-12)13-7-15(21)19(2)18-9-13/h4,6-7,9,12H,3,5,8,10H2,1-2H3,(H,17,22)
• InChIKey: SZFQAAAKMPTJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}furan-3-carboxamide
• 别名: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.483841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11607969
• LogD (pH = 7.4): -0.11607914
• Log P: -0.11607909
• 摩尔折射率: 87.8292 cm^3
• 极化性: 31.65266 Å^3
• 极化表面积: 78.15 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: 1
• Log P: 0.1
• LOG S: -2.9
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4