3-{1-[2-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 438965
• 分子式: C16H13N7
• 平均质量: 303.32132
• 单一同位素质量: 303.12324345
• SMILES: n1(c(ncc1)c1cnccc1)c1cc(c2nnn[nH]2)ccc1C
• Canonical SMILES: Cc1ccc(cc1n1ccnc1c1cccnc1)c1nnn[nH]1
• InChI: InChI=1S/C16H13N7/c1-11-4-5-12(15-19-21-22-20-15)9-14(11)23-8-7-18-16(23)13-3-2-6-17-10-13/h2-10H,1H3,(H,19,20,21,22)
• InChIKey: KULGNXJOLDXODD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3140864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9464875
• LogD (pH = 7.4): 0.7332155
• Log P: 1.0373558
• 摩尔折射率: 119.3545 cm^3
• 极化性: 33.891674 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: 3.23
• LOG S: -4.17
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3