[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 787029
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(ncc(c1)CN(Cc1nc(on1)C1CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN(Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C18H21N5O2/c1-22(12-17-20-18(25-21-17)14-7-8-14)10-13-9-19-23(11-13)15-5-3-4-6-16(15)24-2/h3-6,9,11,14H,7-8,10,12H2,1-2H3
• InChIKey: UKXYROWBDYUBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]({[1-(2-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.516749
• LogD (pH = 7.4): 2.6414146
• Log P: 2.6432598
• 摩尔折射率: 96.0049 cm^3
• 极化性: 36.394554 Å^3
• 极化表面积: 69.21 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: 2.07
• LOG S: -2.44
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7