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

• ChemBase编号: 689236
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1(nc(c(c1C)CNC(=O)C1c2nc[nH]c2CCN1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C19H21FN6O/c1-11-15(12(2)26(25-11)14-5-3-13(20)4-6-14)9-22-19(27)18-17-16(7-8-21-18)23-10-24-17/h3-6,10,18,21H,7-9H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: KQHYWPBBCLBLKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.785271
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3191728
• LogD (pH = 7.4): 0.8208253
• Log P: 0.9207612
• 摩尔折射率: 100.667 cm^3
• 极化性: 38.138428 Å^3
• 极化表面积: 87.63 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: 3
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4