N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyridazine-4-carboxamide

• ChemBase编号: 636693
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: N(C(=O)c1cnncc1)(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1ccnnc1)Cc1sccc1C)C
• InChI: InChI=1S/C15H19N3OS/c1-11(2)9-18(10-14-12(3)5-7-20-14)15(19)13-4-6-16-17-8-13/h4-8,11H,9-10H2,1-3H3
• InChIKey: VYEXBYKZGOSBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyridazine-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyridazine-4-carboxamide
• 别名: N-isobutyl-N-[(3-methyl-2-thienyl)methyl]pyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4688685
• LogD (pH = 7.4): 2.468875
• Log P: 2.468875
• 摩尔折射率: 82.9241 cm^3
• 极化性: 30.597143 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.11
• LOG S: -3.11
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5