5-[methyl(2-phenylethyl)amino]-2-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 726471
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)Cn1ncc(cc1=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C21H30N4O/c1-17(2)24-12-10-19(15-24)16-25-21(26)13-20(14-22-25)23(3)11-9-18-7-5-4-6-8-18/h4-8,13-14,17,19H,9-12,15-16H2,1-3H3
• InChIKey: YLFWLVRIWLVZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(1-isopropylpyrrolidin-3-yl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-[(1-isopropylpyrrolidin-3-yl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89056176
• LogD (pH = 7.4): 0.45385098
• Log P: 2.4732387
• 摩尔折射率: 108.6561 cm^3
• 极化性: 40.780777 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7