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

• ChemBase编号: 530360
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(c3nnn[nH]3)cccc2)C1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H17N7O/c28-20(15-9-5-4-8-14(15)19-23-25-26-24-19)27-11-10-17-16(12-27)18(22-21-17)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22)(H,23,24,25,26)
• InChIKey: CBEGDXVABMKUFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1335387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1552048
• LogD (pH = 7.4): 0.7422449
• Log P: 2.3447192
• 摩尔折射率: 118.6537 cm^3
• 极化性: 40.640965 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.53
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 3