N-[(5-ethylpyridin-2-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 684808
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H23N5O2/c1-2-14-5-6-15(19-10-14)11-20-17(24)13-23-18(25)9-16(12-21-23)22-7-3-4-8-22/h5-6,9-10,12H,2-4,7-8,11,13H2,1H3,(H,20,24)
• InChIKey: NRULEEWECPNXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.617167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3994801
• LogD (pH = 7.4): 0.44843882
• Log P: 0.44910327
• 摩尔折射率: 96.472 cm^3
• 极化性: 35.890167 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -1.58
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6