1-(4-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]cyclopropane-1-carboxamide

• ChemBase编号: 572228
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: C1(C(=O)NC(Cc2nccnc2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: CC(NC(=O)C1(CC1)c1ccc(cc1)F)Cc1cnccn1
• InChI: InChI=1S/C17H18FN3O/c1-12(10-15-11-19-8-9-20-15)21-16(22)17(6-7-17)13-2-4-14(18)5-3-13/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,21,22)
• InChIKey: PITAVLTXXZVRGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.278514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8298877
• LogD (pH = 7.4): 1.829892
• Log P: 1.829892
• 摩尔折射率: 80.469 cm^3
• 极化性: 31.160803 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.25
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5