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

• ChemBase编号: 601610
• 分子式: C17H17FN6O2
• 平均质量: 356.3542832
• 单一同位素质量: 356.13970203
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2c(C(=O)N)c(F)ccc2)c1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc(c1)c1cccc(c1C(=O)N)F
• InChI: InChI=1S/C17H17FN6O2/c1-10-6-14(23(2)22-10)21-15(25)9-24-8-11(7-20-24)12-4-3-5-13(18)16(12)17(19)26/h3-8H,9H2,1-2H3,(H2,19,26)(H,21,25)
• InChIKey: YVTPUXLXGHRHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-6-fluorobenzamide
• IUPAC传统名: 2-(1-{[(2,5-dimethylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)-6-fluorobenzamide
• 别名: 2-(1-{2-[(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: 12.789491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60176426
• LogD (pH = 7.4): 0.60247076
• Log P: 0.60247993
• 摩尔折射率: 116.5025 cm^3
• 极化性: 35.43797 Å^3
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.04
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 5