3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 498496
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(nonc1C)C1N(Cc2c(c3c(cc(cc3)OC)F)n[nH]c2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCCC1c1nonc1C
• InChI: InChI=1S/C18H20FN5O2/c1-11-17(23-26-22-11)16-4-3-7-24(16)10-12-9-20-21-18(12)14-6-5-13(25-2)8-15(14)19/h5-6,8-9,16H,3-4,7,10H2,1-2H3,(H,20,21)
• InChIKey: VSGBRYRPGOWBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• Acid pKa: 14.20789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.028285
• LogD (pH = 7.4): 2.2761095
• Log P: 2.3808472
• 摩尔折射率: 96.0707 cm^3
• 极化性: 36.751877 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.45
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 4