3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole

• ChemBase编号: 346773
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n1(nc(c(c1)CN1CCCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCCC1)c1ccccc1C
• InChI: InChI=1S/C22H24FN3O/c1-16-7-3-4-8-20(16)26-15-18(14-25-11-5-6-12-25)22(24-26)17-9-10-21(27-2)19(23)13-17/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3
• InChIKey: LXKMKACRLNBGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole
• IUPAC传统名: 3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-4-(pyrrolidin-1-ylmethyl)pyrazole
• 别名: 3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-4-(1-pyrrolidinylmethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7900279
• LogD (pH = 7.4): 3.4270885
• Log P: 4.937786
• 摩尔折射率: 106.9884 cm^3
• 极化性: 42.312515 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.15
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4