5-(4-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methyl-2H-1,2,3,4-tetrazole

• ChemBase编号: 685092
• 分子式: C22H21N7O
• 平均质量: 399.44844
• 单一同位素质量: 399.18075833
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(c2nn(nn2)C)cc1)Cc1ccccc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1
• InChI: InChI=1S/C22H21N7O/c1-28-26-21(25-27-28)16-7-9-17(10-8-16)22(30)29-12-11-19-18(14-29)20(24-23-19)13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,23,24)
• InChIKey: JZEXLSCUSPVTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(4-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methyl-1,2,3,4-tetrazole
• 别名: 3-benzyl-5-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.25448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.182851
• LogD (pH = 7.4): 3.1831424
• Log P: 3.1831462
• 摩尔折射率: 138.4189 cm^3
• 极化性: 42.801453 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.1
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4