[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](methyl){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 826341
• 分子式: C12H18ClN5O
• 平均质量: 283.75722
• 单一同位素质量: 283.1199879
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C12H18ClN5O/c1-7(2)12-14-10(17-19-12)6-18(4)5-9-11(13)8(3)15-16-9/h7H,5-6H2,1-4H3,(H,15,16)
• InChIKey: FDRUSUBYMJXURE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7432995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2542472
• LogD (pH = 7.4): 2.2630455
• Log P: 2.263159
• 摩尔折射率: 75.9434 cm^3
• 极化性: 28.063828 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: 2.23
• LOG S: -2.17
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5