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

• ChemBase编号: 530002
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: C1(C(=O)N(CCCc2cn(nc2)C)C)(CC1)c1c(F)cccc1
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)C1(CC1)c1ccccc1F)C
• InChI: InChI=1S/C18H22FN3O/c1-21(11-5-6-14-12-20-22(2)13-14)17(23)18(9-10-18)15-7-3-4-8-16(15)19/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3
• InChIKey: TWZBHLLOGSZPNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9148393
• LogD (pH = 7.4): 2.914942
• Log P: 2.9149432
• 摩尔折射率: 99.3429 cm^3
• 极化性: 33.360233 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 1.81
• LOG S: -3.05
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6