5-[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenoxy]-1H-1,2,3,4-tetrazole

• ChemBase编号: 737791
• 分子式: C17H17N9O
• 平均质量: 363.37658
• 单一同位素质量: 363.15560621
• SMILES: c1(c2n(c3ccc(Oc4nnn[nH]4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C17H17N9O/c1-6-18-11-13-10-15(22-26(13)8-1)16-19-7-9-25(16)12-2-4-14(5-3-12)27-17-20-23-24-21-17/h2-5,7,9-10,18H,1,6,8,11H2,(H,20,21,23,24)
• InChIKey: ZZYPFBSLPBTWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenoxy]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenoxy]-1H-1,2,3,4-tetrazole
• 别名: 2-{1-[4-(1H-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 1.6586199
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4231538
• LogD (pH = 7.4): -0.36659047
• Log P: -0.3711105
• 摩尔折射率: 131.636 cm^3
• 极化性: 37.985756 Å^3
• 极化表面积: 111.36 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: 7
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.51
• 极化表面积: 111.36 Å^2
• 可自由旋转的化学键: 4