N-{1-[({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

• ChemBase编号: 391391
• 分子式: C24H23FN6O3
• 平均质量: 462.4762232
• 单一同位素质量: 462.18156685
• SMILES: n1(ncc(c1)CNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1cnn(c1)c1cccc(c1)F)CCOc1ccccc1
• InChI: InChI=1S/C24H23FN6O3/c25-19-5-4-6-21(11-19)31-15-18(13-28-31)12-26-24(33)17-30-16-20(14-27-30)29-23(32)9-10-34-22-7-2-1-3-8-22/h1-8,11,13-16H,9-10,12,17H2,(H,26,33)(H,29,32)
• InChIKey: KBRIQPTWKDBQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{1-[({[1-(3-fluorophenyl)pyrazol-4-yl]methyl}carbamoyl)methyl]pyrazol-4-yl}-3-phenoxypropanamide
• 别名: N-{1-[2-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.769422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.240394
• LogD (pH = 7.4): 2.2404246
• Log P: 2.2404428
• 摩尔折射率: 136.4801 cm^3
• 极化性: 47.221825 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.99
• LOG S: -6.32
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10