N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 745672
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)N1CC2(CCC1)CCOCC2
• Canonical SMILES: CCC(n1nc(cc1NC(=O)N1CCCC2(C1)CCOCC2)C)CC
• InChI: InChI=1S/C19H32N4O2/c1-4-16(5-2)23-17(13-15(3)21-23)20-18(24)22-10-6-7-19(14-22)8-11-25-12-9-19/h13,16H,4-12,14H2,1-3H3,(H,20,24)
• InChIKey: CGQNPWYZQLJWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.204654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5620334
• LogD (pH = 7.4): 2.5625284
• Log P: 2.5625353
• 摩尔折射率: 110.9157 cm^3
• 极化性: 38.01814 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4