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

• ChemBase编号: 438144
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1n(c(=O)ccc1c1cc(C(N2CCCC2)C)ccc1)C
• Canonical SMILES: CC(c1cccc(c1)c1ccc(=O)n(n1)C)N1CCCC1
• InChI: InChI=1S/C17H21N3O/c1-13(20-10-3-4-11-20)14-6-5-7-15(12-14)16-8-9-17(21)19(2)18-16/h5-9,12-13H,3-4,10-11H2,1-2H3
• InChIKey: LOBDVJKHFBXQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.97115177
• LogD (pH = 7.4): 0.46991768
• Log P: 2.347328
• 摩尔折射率: 86.1026 cm^3
• 极化性: 32.3357 Å^3
• 极化表面积: 35.91 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: 0
• Log P: 1.06
• LOG S: -2.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3