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

• ChemBase编号: 614924
• 分子式: C18H15F2N5O
• 平均质量: 355.3414064
• 单一同位素质量: 355.12446657
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(cc2)N)C1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C18H15F2N5O/c19-12-5-11(6-13(20)7-12)17-14-9-25(4-3-15(14)23-24-17)18(26)10-1-2-16(21)22-8-10/h1-2,5-8H,3-4,9H2,(H2,21,22)(H,23,24)
• InChIKey: HTKGZYVNQRUCOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.949017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7131459
• LogD (pH = 7.4): 1.8944914
• Log P: 1.8974222
• 摩尔折射率: 94.5813 cm^3
• 极化性: 34.909874 Å^3
• 极化表面积: 87.9 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.53
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2