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

• ChemBase编号: 416762
• 分子式: C17H14FN9O
• 平均质量: 379.3511632
• 单一同位素质量: 379.13053433
• SMILES: c1(c(C(=O)N2Cc3c(n[nH]c3CC2)c2cc(F)ccc2)cn[nH]1)n1nnnc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cn[nH]c1n1cnnn1
• InChI: InChI=1S/C17H14FN9O/c18-11-3-1-2-10(6-11)15-13-8-26(5-4-14(13)21-22-15)17(28)12-7-19-23-16(12)27-9-20-24-25-27/h1-3,6-7,9H,4-5,8H2,(H,19,23)(H,21,22)
• InChIKey: IPAPMZSISYOQRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.444421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6376099
• LogD (pH = 7.4): 0.63737583
• Log P: 0.63776046
• 摩尔折射率: 101.3835 cm^3
• 极化性: 36.5259 Å^3
• 极化表面积: 121.27 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: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.18
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 3