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

• ChemBase编号: 694866
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1c(=O)n(ncc1N(Cc1ccccc1)C)CC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)Cn1ncc(cc1=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C20H28N4O/c1-16(2)23-10-9-18(14-23)15-24-20(25)11-19(12-21-24)22(3)13-17-7-5-4-6-8-17/h4-8,11-12,16,18H,9-10,13-15H2,1-3H3
• InChIKey: PLIZWVFPJRJORQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-2-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[benzyl(methyl)amino]-2-[(1-isopropylpyrrolidin-3-yl)methyl]pyridazin-3-one
• 别名: 5-[benzyl(methyl)amino]-2-[(1-isopropylpyrrolidin-3-yl)methyl]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): -1.1792223
• LogD (pH = 7.4): 0.1651898
• Log P: 2.1845775
• 摩尔折射率: 103.9011 cm^3
• 极化性: 39.0122 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6