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

• ChemBase编号: 423894
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1c(N2Cc3c(CC2)cccc3)cnn(c1=O)CCn1c(ncc1)C
• Canonical SMILES: O=c1cc(cnn1CCn1ccnc1C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-15-20-7-9-22(15)10-11-24-19(25)12-18(13-21-24)23-8-6-16-4-2-3-5-17(16)14-23/h2-5,7,9,12-13H,6,8,10-11,14H2,1H3
• InChIKey: WPTHOYOMLBAHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]pyridazin-3-one
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]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): 0.38505647
• LogD (pH = 7.4): 1.1555346
• Log P: 1.3966796
• 摩尔折射率: 98.8552 cm^3
• 极化性: 36.365738 Å^3
• 极化表面积: 53.73 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: 1.41
• LOG S: -2.85
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4