1-(4-fluorophenyl)-2,2-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 858198
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1ncc(nc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H20FN3O/c1-12-8-21-15(9-20-12)10-22-16(23)18(11-17(18,2)3)13-4-6-14(19)7-5-13/h4-9H,10-11H2,1-3H3,(H,22,23)
• InChIKey: JROAUETWRZGYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[(5-methyl-2-pyrazinyl)methyl]cyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.01

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.909626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8947256
• LogD (pH = 7.4): 1.8947393
• Log P: 1.8947407
• 摩尔折射率: 84.966 cm^3
• 极化性: 32.921616 Å^3
• 极化表面积: 54.88 Å^2