2-({4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylpyridine

• ChemBase编号: 489332
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(ccc2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C20H26N8/c1-15-3-2-4-17(23-15)11-26-9-7-16(8-10-26)20-25-24-19(28(20)18-5-6-18)12-27-14-21-13-22-27/h2-4,13-14,16,18H,5-12H2,1H3
• InChIKey: QRRUQQHNHSHOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylpyridine
• IUPAC传统名: 2-({4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylpyridine
• 别名: 2-({4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5625205
• LogD (pH = 7.4): 0.08435494
• Log P: 0.451878
• 摩尔折射率: 120.046 cm^3
• 极化性: 40.494843 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.32
• LOG S: -0.69
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6