N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase编号: 760675
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)N1CC2(OCC1)CCCC2
• Canonical SMILES: O=C(N1CCOC2(C1)CCCC2)Nc1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-16(2)18-14-19(25(23-18)17-8-4-3-5-9-17)22-20(26)24-12-13-27-21(15-24)10-6-7-11-21/h3-5,8-9,14,16H,6-7,10-13,15H2,1-2H3,(H,22,26)
• InChIKey: KLEFDVLONPLZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC传统名: N-(5-isopropyl-2-phenylpyrazol-3-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• 别名: N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.897024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9345937
• LogD (pH = 7.4): 3.9347317
• Log P: 3.9347348
• 摩尔折射率: 106.1763 cm^3
• 极化性: 40.98994 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3