5-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 784245
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(c2c([nH]n1)CCN(C2)Cc1c(n2nccc2)ccc(c1)F)C(=O)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)n1cccn1
• InChI: InChI=1S/C19H21FN6O/c1-24(2)19(27)18-15-12-25(9-6-16(15)22-23-18)11-13-10-14(20)4-5-17(13)26-8-3-7-21-26/h3-5,7-8,10H,6,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: IVVOXCGKLPAQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.942913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35641468
• LogD (pH = 7.4): 1.5055882
• Log P: 1.586851
• 摩尔折射率: 103.2761 cm^3
• 极化性: 38.084408 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.82
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4