1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 387876
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(C(=O)NCC2CCN(Cc3oc(cc3)C)CC2)ccc(=O)n1C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-3-4-15(25-13)12-22-9-7-14(8-10-22)11-19-18(24)16-5-6-17(23)21(2)20-16/h3-6,14H,7-12H2,1-2H3,(H,19,24)
• InChIKey: VBEGCUSBJQQISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.533573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1172457
• LogD (pH = 7.4): -0.36962593
• Log P: 0.774794
• 摩尔折射率: 96.2702 cm^3
• 极化性: 35.897034 Å^3
• 极化表面积: 78.15 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.32
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5