N-benzyl-1-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 486117
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-13-16(25-12-19-13)11-22(10-14-6-4-3-5-7-14)18(24)15-8-9-17(23)21(2)20-15/h3-9,12H,10-11H2,1-2H3
• InChIKey: MBTQROBWRQCZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxopyridazine-3-carboxamide
• 别名: N-benzyl-1-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8980931
• LogD (pH = 7.4): 1.8983277
• Log P: 1.8983307
• 摩尔折射率: 97.5538 cm^3
• 极化性: 36.38364 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 0.58
• LOG S: -2.28
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5