3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 597310
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nonc1C)C1N(Cc2c(n[nH]c2)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCC1c1nonc1C
• InChI: InChI=1S/C22H23N5O2/c1-14-21(26-29-25-14)20-4-3-9-27(20)13-18-12-23-24-22(18)17-6-5-16-11-19(28-2)8-7-15(16)10-17/h5-8,10-12,20H,3-4,9,13H2,1-2H3,(H,23,24)
• InChIKey: LBVFWJILNBYIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• Acid pKa: 14.45984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3081157
• LogD (pH = 7.4): 2.9136786
• Log P: 3.227622
• 摩尔折射率: 112.3045 cm^3
• 极化性: 44.591568 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: 3.6
• LOG S: -3.37
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 4