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

• ChemBase编号: 425861
• 分子式: C18H15N7
• 平均质量: 329.3586
• 单一同位素质量: 329.13889352
• SMILES: n1(c(ncn1)c1cnc(n2cnnc2)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: c1ccc2c(c1)CC(C2)n1ncnc1c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H15N7/c1-2-4-14-8-16(7-13(14)3-1)25-18(20-10-23-25)15-5-6-17(19-9-15)24-11-21-22-12-24/h1-6,9-12,16H,7-8H2
• InChIKey: NBNJOGGPZHRWOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.030779
• LogD (pH = 7.4): 2.0316334
• Log P: 2.0316443
• 摩尔折射率: 127.9057 cm^3
• 极化性: 35.312283 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.25
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3