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

• ChemBase编号: 403189
• 分子式: C16H17N9O
• 平均质量: 351.36588
• 单一同位素质量: 351.15560621
• SMILES: n1c(n(nc1C)CCc1[nH]cnc1)COc1cc(n2nnnc2)ccc1
• Canonical SMILES: Cc1nn(c(n1)COc1cccc(c1)n1cnnn1)CCc1cnc[nH]1
• InChI: InChI=1S/C16H17N9O/c1-12-20-16(24(21-12)6-5-13-8-17-10-18-13)9-26-15-4-2-3-14(7-15)25-11-19-22-23-25/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,17,18)
• InChIKey: RKDGZZKEHWVCRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433031
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.36776006
• LogD (pH = 7.4): 0.15767092
• Log P: 0.33530045
• 摩尔折射率: 108.4079 cm^3
• 极化性: 35.43361 Å^3
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.03
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 7