N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 751403
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1ccc(=O)[nH]n1)Cc1sccc1C)C
• InChI: InChI=1S/C15H19N3O2S/c1-10(2)8-18(9-13-11(3)6-7-21-13)15(20)12-4-5-14(19)17-16-12/h4-7,10H,8-9H2,1-3H3,(H,17,19)
• InChIKey: FPWOINQBWQEYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-isobutyl-N-[(3-methyl-2-thienyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.69635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6981606
• LogD (pH = 7.4): 2.696246
• Log P: 2.6981852
• 摩尔折射率: 84.1358 cm^3
• 极化性: 31.357216 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.87
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5