2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-3-amine

• ChemBase编号: 400868
• 分子式: C17H15FN4OS
• 平均质量: 342.3906032
• 单一同位素质量: 342.09506034
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(ccs2)N)C1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1sccc1N
• InChI: InChI=1S/C17H15FN4OS/c18-12-4-2-1-3-10(12)15-11-9-22(7-5-14(11)20-21-15)17(23)16-13(19)6-8-24-16/h1-4,6,8H,5,7,9,19H2,(H,20,21)
• InChIKey: JGTBPZVRYBKTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-3-amine
• IUPAC传统名: 2-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-3-amine
• 别名: (2-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-3-thienyl)amine

理论计算性质

JChem

• Acid pKa: 13.335372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9407833
• LogD (pH = 7.4): 2.9408157
• Log P: 2.9408166
• 摩尔折射率: 93.0982 cm^3
• 极化性: 34.76897 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.18
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2