5-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 506093
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(c2c3c(CNCC3)ccc2)cc(N2CCCC2)cnn1
• Canonical SMILES: C1CCN(C1)c1cnnc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H20N4/c1-2-9-21(8-1)14-10-17(20-19-12-14)16-5-3-4-13-11-18-7-6-15(13)16/h3-5,10,12,18H,1-2,6-9,11H2
• InChIKey: HNIUHJJJDDSJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• 别名: 5-(5-pyrrolidin-1-ylpyridazin-3-yl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5709738
• LogD (pH = 7.4): -0.029847395
• Log P: 1.9209578
• 摩尔折射率: 87.0558 cm^3
• 极化性: 33.55452 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.17
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2