N-{1-oxaspiro[4.4]nonan-3-yl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 541772
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C15H23N3O2/c1-11(2)18-9-12(8-16-18)14(19)17-13-7-15(20-10-13)5-3-4-6-15/h8-9,11,13H,3-7,10H2,1-2H3,(H,17,19)
• InChIKey: NDQZMLRYRXXZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{1-oxaspiro[4.4]nonan-3-yl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-1-oxaspiro[4.4]non-3-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.488574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4284899
• LogD (pH = 7.4): 1.4285017
• Log P: 1.4285022
• 摩尔折射率: 88.0168 cm^3
• 极化性: 29.405016 Å^3
• 极化表面积: 56.15 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: 1.39
• LOG S: -2.41
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3