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

• ChemBase编号: 443769
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H29N5O2/c1-4-24(12-16-21-17(26-23-16)10-13(2)3)19(25)15-11-20-22-18(15)14-8-6-5-7-9-14/h11,13-14H,4-10,12H2,1-3H3,(H,20,22)
• InChIKey: YINQKJMNRKBMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-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): 3.6573055
• LogD (pH = 7.4): 3.6573396
• Log P: 3.657416
• 摩尔折射率: 102.1161 cm^3
• 极化性: 37.76069 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 3.11
• LOG S: -4.48
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7