[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethylamine

• ChemBase编号: 407988
• 分子式: C14H20ClN5O
• 平均质量: 309.7945
• 单一同位素质量: 309.13563797
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(Cc1[nH]nc(c1Cl)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C14H20ClN5O/c1-3-20(7-11-13(15)9(2)17-18-11)8-12-16-14(21-19-12)10-5-4-6-10/h10H,3-8H2,1-2H3,(H,17,18)
• InChIKey: ZCBPDPZXLHBWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethylamine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl][(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethylamine
• 别名: N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.743073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5485854
• LogD (pH = 7.4): 2.5625665
• Log P: 2.562748
• 摩尔折射率: 83.4908 cm^3
• 极化性: 31.00953 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.85
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6