2-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 334819
• 分子式: C21H24N8
• 平均质量: 388.46886
• 单一同位素质量: 388.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc3c(cc2)cccc3)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc2c(n1)cccc2)Cn1cncn1
• InChI: InChI=1S/C21H24N8/c1-27-20(13-29-15-22-14-23-29)25-26-21(27)17-8-10-28(11-9-17)12-18-7-6-16-4-2-3-5-19(16)24-18/h2-7,14-15,17H,8-13H2,1H3
• InChIKey: WKYQSRALCXUZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 2-({4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• 别名: 2-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0187085
• LogD (pH = 7.4): 0.70565176
• Log P: 1.2302704
• 摩尔折射率: 124.3215 cm^3
• 极化性: 43.27962 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.54
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5