3-cyclohexyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 681445
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC1ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)CNC(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C17H26N4O2/c1-11(2)15-8-13(23-21-15)9-18-17(22)14-10-19-20-16(14)12-6-4-3-5-7-12/h10-13H,3-9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: PMKIJBMNKYMJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.3273945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.155506
• LogD (pH = 7.4): 3.1598732
• Log P: 3.160445
• 摩尔折射率: 89.0559 cm^3
• 极化性: 33.81671 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.81
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5