5-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 671675
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2c(nn(c2)CC=C)C)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O/c1-3-11-25-14-17(15(2)22-25)13-24-12-7-10-18(24)20-21-19(23-26-20)16-8-5-4-6-9-16/h3-6,8-9,14,18H,1,7,10-13H2,2H3
• InChIKey: QTAUHYPWALTWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1163554
• LogD (pH = 7.4): 3.5938525
• Log P: 3.7972713
• 摩尔折射率: 124.5114 cm^3
• 极化性: 39.163116 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.24
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6