2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 765696
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H16N4O2/c1-23-16-9-18-14(8-15(16)22)17-19-10-20-21(17)13-6-11-4-2-3-5-12(11)7-13/h2-5,8-10,13H,6-7H2,1H3,(H,18,22)
• InChIKey: QJLITKCEFBBMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.112431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6693238
• LogD (pH = 7.4): 1.6685333
• Log P: 1.6693344
• 摩尔折射率: 99.9202 cm^3
• 极化性: 32.2283 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.14
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3