1-(cyclopropylmethyl)-4-(3-fluoro-4-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 428392
• 分子式: C14H15FN2O
• 平均质量: 246.2801032
• 单一同位素质量: 246.11684133
• SMILES: c1(cn(nc1)CC1CC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cnn(c1)CC1CC1
• InChI: InChI=1S/C14H15FN2O/c1-18-14-5-4-11(6-13(14)15)12-7-16-17(9-12)8-10-2-3-10/h4-7,9-10H,2-3,8H2,1H3
• InChIKey: WBVLOCFMUHMZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(3-fluoro-4-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 1-(cyclopropylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole
• 别名: 1-(cyclopropylmethyl)-4-(3-fluoro-4-methoxyphenyl)-1H-pyrazole

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.8138835
• LogD (pH = 7.4): 2.8139384
• Log P: 2.813939
• 摩尔折射率: 78.7192 cm^3
• 极化性: 26.80407 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 2.81
• LOG S: -3.4
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2