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

• ChemBase编号: 628113
• 分子式: C16H15N9O
• 平均质量: 349.35
• 单一同位素质量: 349.13995615
• SMILES: c1(c2n(c3ccc(Oc4nnn[nH]4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C16H15N9O/c1-3-13(26-16-19-22-23-20-16)4-2-11(1)24-7-6-18-15(24)14-9-12-10-17-5-8-25(12)21-14/h1-4,6-7,9,17H,5,8,10H2,(H,19,20,22,23)
• InChIKey: CQVTZMXKKWRBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenoxy]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-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}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 1.6585714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4823154
• LogD (pH = 7.4): -0.38911048
• Log P: -0.44632283
• 摩尔折射率: 126.7706 cm^3
• 极化性: 36.147964 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: 0.39
• LOG S: -1.07
• 极化表面积: 111.36 Å^2
• 可自由旋转的化学键: 4