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

• ChemBase编号: 326987
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(onc1CN(Cc1c([nH]nc1C)C)C)C1CC1
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C13H19N5O/c1-8-11(9(2)16-15-8)6-18(3)7-12-14-13(19-17-12)10-4-5-10/h10H,4-7H2,1-3H3,(H,15,16)
• InChIKey: GAZDBGICNZKNDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3002732
• LogD (pH = 7.4): 1.5060675
• Log P: 1.509434
• 摩尔折射率: 74.6086 cm^3
• 极化性: 27.151539 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -0.82
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5