2-fluoro-N-{1-[({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide

• ChemBase编号: 571420
• 分子式: C23H21FN6O2
• 平均质量: 432.4502432
• 单一同位素质量: 432.17100216
• SMILES: n1(ncc(c1)CNC(=O)Cn1ncc(c1)NC(=O)c1c(F)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccc1F)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C23H21FN6O2/c1-16-6-2-5-9-21(16)30-13-17(11-27-30)10-25-22(31)15-29-14-18(12-26-29)28-23(32)19-7-3-4-8-20(19)24/h2-9,11-14H,10,15H2,1H3,(H,25,31)(H,28,32)
• InChIKey: YDSZMQSTAXNGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{1-[({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide
• IUPAC传统名: 2-fluoro-N-{1-[({[1-(2-methylphenyl)pyrazol-4-yl]methyl}carbamoyl)methyl]pyrazol-4-yl}benzamide
• 别名: 2-fluoro-N-{1-[2-({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.011512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8540742
• LogD (pH = 7.4): 2.8541207
• Log P: 2.8541224
• 摩尔折射率: 131.5303 cm^3
• 极化性: 44.58406 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.47
• LOG S: -6.2
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7