1-(4-fluorophenyl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 494296
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1c(C)nn(c1C)c1ccc(cc1)F)Cn1ccnc1
• InChI: InChI=1S/C19H22FN5O/c1-4-16(11-24-10-9-21-12-24)22-19(26)18-13(2)23-25(14(18)3)17-7-5-15(20)6-8-17/h5-10,12,16H,4,11H2,1-3H3,(H,22,26)
• InChIKey: SBNCFPNKCFPTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[1-(imidazol-1-yl)butan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[1-(1H-imidazol-1-ylmethyl)propyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.836751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.921377
• LogD (pH = 7.4): 2.38594
• Log P: 2.4530385
• 摩尔折射率: 99.2357 cm^3
• 极化性: 37.20712 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6