4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

• ChemBase编号: 849168
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O3/c1-28-20-11-16(12-21(29-2)23(20)30-3)22-17(13-25-26-22)14-27-10-4-5-19(27)15-6-8-18(24)9-7-15/h6-9,11-13,19H,4-5,10,14H2,1-3H3,(H,25,26)
• InChIKey: ZKBORASCRRWFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• 别名: 4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.443592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3989366
• LogD (pH = 7.4): 3.1710246
• Log P: 4.111628
• 摩尔折射率: 114.4821 cm^3
• 极化性: 44.880253 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.46
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4