3-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 489855
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(c2n(ncn2)Cc2cc3c(OCO3)cc2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: O=c1[nH]c2CCCc2cc1c1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N4O3/c23-18-13(7-12-2-1-3-14(12)21-18)17-19-9-20-22(17)8-11-4-5-15-16(6-11)25-10-24-15/h4-7,9H,1-3,8,10H2,(H,21,23)
• InChIKey: VIVJTVFLECJWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-[1-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.02

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.517928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6557715
• LogD (pH = 7.4): 1.6557428
• Log P: 1.6557721
• 摩尔折射率: 103.2545 cm^3
• 极化性: 34.17693 Å^3
• 极化表面积: 78.27 Å^2