3-(3-cyclopropyl-1-propyl-1H-1,2,4-triazol-5-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 612184
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c2nc(nn2CCC)C2CC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CCCn1nc(nc1c1cc2ccccc2[nH]c1=O)C1CC1
• InChI: InChI=1S/C17H18N4O/c1-2-9-21-16(19-15(20-21)11-7-8-11)13-10-12-5-3-4-6-14(12)18-17(13)22/h3-6,10-11H,2,7-9H2,1H3,(H,18,22)
• InChIKey: MEIXQZIXQKVWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-propyl-1H-1,2,4-triazol-5-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)-1H-quinolin-2-one
• 别名: 3-(3-cyclopropyl-1-propyl-1H-1,2,4-triazol-5-yl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.957455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7196743
• LogD (pH = 7.4): 3.719674
• Log P: 3.7196753
• 摩尔折射率: 98.5822 cm^3
• 极化性: 31.902355 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.04
• LOG S: -3.09
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4