methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 768478
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(noc1CN(Cc1c(nn(c1)CC=C)C)C)c1ccncc1
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C17H20N6O/c1-4-9-23-11-15(13(2)20-23)10-22(3)12-16-19-17(21-24-16)14-5-7-18-8-6-14/h4-8,11H,1,9-10,12H2,2-3H3
• InChIKey: IUOQQXRUCVLRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1139787
• LogD (pH = 7.4): 1.9773452
• Log P: 2.0137188
• 摩尔折射率: 115.0682 cm^3
• 极化性: 35.311913 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.32
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7