2-(1-{[(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-6-fluorobenzamide

• ChemBase编号: 454409
• 分子式: C19H21FN6O2
• 平均质量: 384.4074432
• 单一同位素质量: 384.17100216
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)Cn1ncc(c2c(C(=O)N)c(F)ccc2)c1
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)Cn1ncc(c1)c1cccc(c1C(=O)N)F)C
• InChI: InChI=1S/C19H21FN6O2/c1-4-13-11(2)24-25(3)19(13)23-16(27)10-26-9-12(8-22-26)14-6-5-7-15(20)17(14)18(21)28/h5-9H,4,10H2,1-3H3,(H2,21,28)(H,23,27)
• InChIKey: GSSDQMBCLHUQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-6-fluorobenzamide
• IUPAC传统名: 2-(1-{[(4-ethyl-2,5-dimethylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)-6-fluorobenzamide
• 别名: 2-(1-{2-[(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.9767475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5598621
• LogD (pH = 7.4): 1.5604627
• Log P: 1.56047
• 摩尔折射率: 126.1447 cm^3
• 极化性: 39.02825 Å^3
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.14
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 6