N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 639169
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1(nc(c(c1C)CNC(=O)c1nn(c(=O)cc1)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C18H18FN5O2/c1-11-15(10-20-18(26)16-8-9-17(25)23(3)22-16)12(2)24(21-11)14-6-4-13(19)5-7-14/h4-9H,10H2,1-3H3,(H,20,26)
• InChIKey: AGHQQBYISNPUGP-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}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.044339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5862037
• LogD (pH = 7.4): 1.5870198
• Log P: 1.5870311
• 摩尔折射率: 96.7798 cm^3
• 极化性: 35.689575 Å^3
• 极化表面积: 79.59 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.9
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4