N-{[3-(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: 554609
• 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(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN6O/c1-25-8-7-16-15(11-25)18(24-22-16)19(27)26(2)10-13-9-21-23-17(13)12-3-5-14(20)6-4-12/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: MISUMYFZTSWEFO-UHFFFAOYSA-N

名称和登记号

名称

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

• LogD (pH = 7.4): 1.6707863
• Log P: 1.8382922
• 摩尔折射率: 103.366 cm^3
• 极化性: 38.746502 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.900439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26292506

Provided by Chembridge

• Log P: -0.1
• LOG S: -3.11
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2