3-methoxy-5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 628595
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: COc1cc(sc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C17H22N4O3S/c1-11-6-14(24-3)16(25-11)17(23)18-8-12-4-5-21(10-12)13-7-15(22)20(2)19-9-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,23)
• InChIKey: FEBWZJOTGTUTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 3-methoxy-5-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}thiophene-2-carboxamide
• 别名: 3-methoxy-5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.154792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9451842
• LogD (pH = 7.4): 0.9451849
• Log P: 0.945185
• 摩尔折射率: 98.5755 cm^3
• 极化性: 35.97905 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: 0.45
• LOG S: -2.23
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5