N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 442852
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cn1c(=O)cc(cn1)N1CCCC1)C
• Canonical SMILES: CN(C(=O)Cn1ncc(cc1=O)N1CCCC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N6O2/c1-13-16(14(2)22(4)20-13)11-21(3)18(26)12-24-17(25)9-15(10-19-24)23-7-5-6-8-23/h9-10H,5-8,11-12H2,1-4H3
• InChIKey: JZBXVBGBPAPHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.601824
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3922906
• LogD (pH = 7.4): -0.39024478
• Log P: -0.39021862
• 摩尔折射率: 113.0502 cm^3
• 极化性: 37.138992 Å^3
• 极化表面积: 74.04 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: -0.29
• LOG S: -2.88
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 5