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

• ChemBase编号: 372419
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CN(Cc1c(n2nccc2)ccc(c1)OC)C)C1CC1
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1onc(n1)C1CC1)C)n1cccn1
• InChI: InChI=1S/C18H21N5O2/c1-22(12-17-20-18(21-25-17)13-4-5-13)11-14-10-15(24-2)6-7-16(14)23-9-3-8-19-23/h3,6-10,13H,4-5,11-12H2,1-2H3
• InChIKey: VYCDLGHMDXIIQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7187186
• LogD (pH = 7.4): 2.6044924
• Log P: 2.6432598
• 摩尔折射率: 96.0049 cm^3
• 极化性: 36.387703 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: 1.63
• LOG S: -2.06
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7