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

• ChemBase编号: 539956
• 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)C)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN6O/c1-24-8-7-17-16(12-24)18(23-22-17)19(27)25(2)10-13-9-21-26(11-13)15-5-3-14(20)4-6-15/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,22,23)
• InChIKey: XMOFASQJIIMPOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.900541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.01157383
• LogD (pH = 7.4): 1.4193465
• Log P: 1.586851
• 摩尔折射率: 103.2761 cm^3
• 极化性: 38.08364 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: -0.09
• LOG S: -3.12
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4