1-(4-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 618396
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1n[nH]c(c1)COC)c1ccc(cc1)F
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-17(2)11-18(17,12-4-6-13(19)7-5-12)16(23)20-9-14-8-15(10-24-3)22-21-14/h4-8H,9-11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: RWIRUQMEFMYPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,2-dimethylcyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.758079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2986388
• LogD (pH = 7.4): 2.2986584
• Log P: 2.2986772
• 摩尔折射率: 89.8203 cm^3
• 极化性: 34.149273 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.66
• LOG S: -3.03
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6