6-methyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 521905
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c(=O)[nH]nc(c1)C)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: Cc1n[nH]c(=O)c(c1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C17H21N3O/c1-12-10-16(17(21)19-18-12)15-7-5-6-14(11-15)13(2)20-8-3-4-9-20/h5-7,10-11,13H,3-4,8-9H2,1-2H3,(H,19,21)
• InChIKey: OQYPNPBKSSUCMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-methyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2H-pyridazin-3-one
• 别名: 6-methyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.62953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2274568
• LogD (pH = 7.4): 0.1202063
• Log P: 1.9487908
• 摩尔折射率: 85.392 cm^3
• 极化性: 32.415047 Å^3
• 极化表面积: 44.7 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: 1
• Log P: 1.75
• LOG S: -2.76
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3