N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridazine-3-carboxamide

• ChemBase编号: 352219
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1nnccc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2cccnn2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H18N4O/c1-10-7-13(16-14(8-10)11(2)12(3)20-16)9-18-17(22)15-5-4-6-19-21-15/h4-8,20H,9H2,1-3H3,(H,18,22)
• InChIKey: WIRGYHNMKHPIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridazine-3-carboxamide
• IUPAC传统名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridazine-3-carboxamide
• 别名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.536973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2856076
• LogD (pH = 7.4): 2.285609
• Log P: 2.2856092
• 摩尔折射率: 88.2987 cm^3
• 极化性: 33.31306 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.23
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3