2-chloro-4-{4-phenyl-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-5-yl}phenol

• ChemBase编号: 488419
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: n1c(c(n(c1)CCCc1nnn[nH]1)c1cc(c(cc1)O)Cl)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1Cl)c1n(CCCc2nnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C19H17ClN6O/c20-15-11-14(8-9-16(15)27)19-18(13-5-2-1-3-6-13)21-12-26(19)10-4-7-17-22-24-25-23-17/h1-3,5-6,8-9,11-12,27H,4,7,10H2,(H,22,23,24,25)
• InChIKey: GNDXJFFRTZAQHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.309619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9092436
• LogD (pH = 7.4): 1.879471
• Log P: 2.942847
• 摩尔折射率: 106.1277 cm^3
• 极化性: 41.539127 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.67
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6