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

• ChemBase编号: 402191
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC1c1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H26N4O/c1-5-8-22-12-15(14(4)19-22)11-21-9-6-7-17(21)16-10-18(13(2)3)23-20-16/h5,10,12-13,17H,1,6-9,11H2,2-4H3
• InChIKey: JCAVQPQEXYNUQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6317368
• LogD (pH = 7.4): 2.9520352
• Log P: 3.0804234
• 摩尔折射率: 104.2223 cm^3
• 极化性: 35.19997 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.75
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6