5-{1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 498578
• 分子式: C17H16N8
• 平均质量: 332.36254
• 单一同位素质量: 332.14979255
• SMILES: n1n(cc(n1)c1cncnc1)C(CCn1ncnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(n1nnc(c1)c1cncnc1)CCn1cncn1
• InChI: InChI=1S/C17H16N8/c1-2-4-14(5-3-1)17(6-7-24-13-20-12-21-24)25-10-16(22-23-25)15-8-18-11-19-9-15/h1-5,8-13,17H,6-7H2
• InChIKey: CRBPKSTZIMPMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC传统名: 5-{1-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 5-{1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5168061
• LogD (pH = 7.4): 1.5170534
• Log P: 1.5170566
• 摩尔折射率: 116.0616 cm^3
• 极化性: 35.908436 Å^3
• 极化表面积: 87.2 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: 0.24
• LOG S: -3.14
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6