2-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 772540
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-2-22-10-5-8-18(22)15-24-20(25)12-19(13-21-24)23-11-9-16-6-3-4-7-17(16)14-23/h3-4,6-7,12-13,18H,2,5,8-11,14-15H2,1H3
• InChIKey: JBIMKDRBZZYRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-ethylpyrrolidin-2-yl)methyl]pyridazin-3-one
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-yl)-2-[(1-ethylpyrrolidin-2-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): -0.7728847
• LogD (pH = 7.4): 0.9496066
• Log P: 2.207705
• 摩尔折射率: 102.4529 cm^3
• 极化性: 38.20048 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4