N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-cyclohexyl-N-ethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 655232
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)N(Cc2nc(on2)C2CCC2)CC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H27N5O2/c1-2-24(12-16-21-18(26-23-16)14-9-6-10-14)19(25)15-11-20-22-17(15)13-7-4-3-5-8-13/h11,13-14H,2-10,12H2,1H3,(H,20,22)
• InChIKey: OIHHQLYWNRBSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-cyclohexyl-N-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-cyclohexyl-N-ethyl-1H-pyrazole-4-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-cyclohexyl-N-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.157795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.415602
• LogD (pH = 7.4): 3.415636
• Log P: 3.4157126
• 摩尔折射率: 100.3398 cm^3
• 极化性: 37.042194 Å^3
• 极化表面积: 87.91 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: 2.63
• LOG S: -4.05
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6