N-{1-oxaspiro[4.5]decan-3-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 635103
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(C(=O)NC2CC3(OC2)CCCCC3)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C13H19N3O2/c17-12(10-7-14-15-8-10)16-11-6-13(18-9-11)4-2-1-3-5-13/h7-8,11H,1-6,9H2,(H,14,15)(H,16,17)
• InChIKey: TZVLUDHSPICKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.5]decan-3-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1-oxaspiro[4.5]decan-3-yl}-1H-pyrazole-4-carboxamide
• 别名: N-1-oxaspiro[4.5]dec-3-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 68.2344 cm^3
• 极化性: 25.81479 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.007981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97585875
• LogD (pH = 7.4): 0.96551067
• Log P: 0.97601175

Provided by Chembridge

• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.07