2-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 411456
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(=O)c2n(cnn1CCC(=O)N1c3c(CCC1)cccc3)ccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H18N4O2/c23-17(21-11-3-6-14-5-1-2-7-15(14)21)9-12-22-18(24)16-8-4-10-20(16)13-19-22/h1-2,4-5,7-8,10,13H,3,6,9,11-12H2
• InChIKey: WBDWAKMUKHPXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 18.737041
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4272408
• LogD (pH = 7.4): 1.4274106
• Log P: 1.4274127
• 摩尔折射率: 90.2897 cm^3
• 极化性: 33.82614 Å^3
• 极化表面积: 57.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.25
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3