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

• ChemBase编号: 685424
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)C1c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C1CC(c2c1cccc2)c1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C19H16N4O/c24-16-11-15(13-5-1-2-6-14(13)16)19-21-18(12-8-9-12)22-23(19)17-7-3-4-10-20-17/h1-7,10,12,15H,8-9,11H2
• InChIKey: SDPWEHJWZQGFIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.92989
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3047493
• LogD (pH = 7.4): 3.3047879
• Log P: 3.3047884
• 摩尔折射率: 91.5366 cm^3
• 极化性: 34.107838 Å^3
• 极化表面积: 60.67 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: 0
• Log P: 2.15
• LOG S: -3.35
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3