N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 660265
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: C1(CC1)(C(=O)NCc1c(n(nc1C)CCC)C)c1c(F)cccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C1(CC1)c1ccccc1F)C
• InChI: InChI=1S/C19H24FN3O/c1-4-11-23-14(3)15(13(2)22-23)12-21-18(24)19(9-10-19)16-7-5-6-8-17(16)20/h5-8H,4,9-12H2,1-3H3,(H,21,24)
• InChIKey: OPNOUNTZYFAFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.328546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1663651
• LogD (pH = 7.4): 3.1682746
• Log P: 3.1682992
• 摩尔折射率: 104.104 cm^3
• 极化性: 35.039524 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.01
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6