N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 657573
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1c(c(n2cccc2)ccc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C21H23N5O2/c1-16-18(7-6-8-19(16)25-11-4-5-12-25)23-20(27)15-26-21(28)13-17(14-22-26)24-9-2-3-10-24/h4-8,11-14H,2-3,9-10,15H2,1H3,(H,23,27)
• InChIKey: HHTSWYMLSALMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[2-methyl-3-(pyrrol-1-yl)phenyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.687536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3953485
• LogD (pH = 7.4): 2.3953269
• Log P: 2.395349
• 摩尔折射率: 121.2483 cm^3
• 极化性: 41.05692 Å^3
• 极化表面积: 69.94 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: 1.63
• LOG S: -3.34
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5