2-(3-methylphenyl)-5-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 651068
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(n(ccn1)CCCc1nnn[nH]1)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C18H18N8/c1-13-4-2-5-14(10-13)17-20-11-15(12-21-17)18-19-7-9-26(18)8-3-6-16-22-24-25-23-16/h2,4-5,7,9-12H,3,6,8H2,1H3,(H,22,23,24,25)
• InChIKey: QVFWFRDZJWDAMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.4828644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9689817
• LogD (pH = 7.4): 1.2061139
• Log P: 1.9174052
• 摩尔折射率: 121.7823 cm^3
• 极化性: 37.686886 Å^3
• 极化表面积: 98.06 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: 1
• Log P: 1.46
• LOG S: -2.97
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6