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

• ChemBase编号: 509368
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(noc1Cc1ccccc1)CNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1noc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-3-9-23-13-16(14(2)21-23)11-19-12-17-20-18(24-22-17)10-15-7-5-4-6-8-15/h3-8,13,19H,1,9-12H2,2H3
• InChIKey: AFFSUSXOXMUJQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1874087
• LogD (pH = 7.4): 2.7855606
• Log P: 2.802308
• 摩尔折射率: 105.8656 cm^3
• 极化性: 35.438457 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.37
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 8