N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 319520
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: C1(C(=O)NC(Cn2nc(cc2C)C)C)(CC1)c1c(F)cccc1
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C18H22FN3O/c1-12-10-14(3)22(21-12)11-13(2)20-17(23)18(8-9-18)15-6-4-5-7-16(15)19/h4-7,10,13H,8-9,11H2,1-3H3,(H,20,23)
• InChIKey: PLVPBFFQCUDRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.296372
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7798297
• LogD (pH = 7.4): 2.7827542
• Log P: 2.7827916
• 摩尔折射率: 98.7266 cm^3
• 极化性: 33.28449 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.68
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5