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

• ChemBase编号: 316020
• 分子式: C15H14N8O
• 平均质量: 322.32466
• 单一同位素质量: 322.12905711
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(n3nnnc3)cc(c2)OC)ccn1
• Canonical SMILES: COc1cc(cc(c1)n1ccnc1c1[nH]cnc1C)n1cnnn1
• InChI: InChI=1S/C15H14N8O/c1-10-14(18-8-17-10)15-16-3-4-22(15)11-5-12(7-13(6-11)24-2)23-9-19-20-21-23/h3-9H,1-2H3,(H,17,18)
• InChIKey: MLTNKEDQDSNZHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.110427
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14297087
• LogD (pH = 7.4): 0.5639342
• Log P: 0.5738349
• 摩尔折射率: 109.9299 cm^3
• 极化性: 34.107033 Å^3
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.46
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 4