[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 634343
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(noc1C1CCCC1)CN(Cc1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1noc(n1)C1CCCC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H25N5O/c1-24(15-19-22-20(26-23-19)18-8-2-3-9-18)13-16-6-4-7-17(12-16)14-25-11-5-10-21-25/h4-7,10-12,18H,2-3,8-9,13-15H2,1H3
• InChIKey: YPRRUBOIUDCEPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.306076
• LogD (pH = 7.4): 3.744325
• Log P: 3.7540874
• 摩尔折射率: 113.898 cm^3
• 极化性: 38.636448 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.23
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7