N-[1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]oxolane-3-carboxamide

• ChemBase编号: 486498
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1(ncc(c1)NC(=O)C1COCC1)c1ccc(C(=O)NCCC2=CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOC1)NCCC1=CCCCC1
• InChI: InChI=1S/C23H28N4O3/c28-22(24-12-10-17-4-2-1-3-5-17)18-6-8-21(9-7-18)27-15-20(14-25-27)26-23(29)19-11-13-30-16-19/h4,6-9,14-15,19H,1-3,5,10-13,16H2,(H,24,28)(H,26,29)
• InChIKey: UOSFOEYDEASXBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}phenyl)pyrazol-4-yl]oxolane-3-carboxamide
• 别名: N-{1-[4-({[2-(1-cyclohexen-1-yl)ethyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.637279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.578745
• LogD (pH = 7.4): 2.5787303
• Log P: 2.5787544
• 摩尔折射率: 118.5265 cm^3
• 极化性: 44.370304 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 3.24
• LOG S: -6.32
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7