4-[3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 600270
• 分子式: C13H13N7
• 平均质量: 267.28922
• 单一同位素质量: 267.12324345
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)c1ncn[nH]1
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1ncn[nH]1)C1CC1
• InChI: InChI=1S/C13H13N7/c1-8-6-14-5-4-10(8)20-13(12-15-7-16-18-12)17-11(19-20)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,15,16,18)
• InChIKey: JNNVBHFYITVRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 4-[3-cyclopropyl-5-(2H-1,2,4-triazol-3-yl)-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 5-cyclopropyl-2-(3-methylpyridin-4-yl)-2H,2'H-3,3'-bi-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 6.834289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84437686
• LogD (pH = 7.4): 0.91382265
• Log P: 0.9439824
• 摩尔折射率: 96.4302 cm^3
• 极化性: 27.648407 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 1.48
• LOG S: -2.41
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3