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

• ChemBase编号: 389169
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1c(N2Cc3c(CC2)cccc3)cnn(c1=O)CCCn1nnnc1C
• Canonical SMILES: O=c1cc(cnn1CCCn1nnnc1C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H21N7O/c1-14-20-21-22-24(14)8-4-9-25-18(26)11-17(12-19-25)23-10-7-15-5-2-3-6-16(15)13-23/h2-3,5-6,11-12H,4,7-10,13H2,1H3
• InChIKey: QMZFHJOZHPIPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-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-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.730898
• LogD (pH = 7.4): 0.7308993
• Log P: 0.7308993
• 摩尔折射率: 113.3457 cm^3
• 极化性: 36.479774 Å^3
• 极化表面积: 79.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.52
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5