N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 525232
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(C(=O)NC2CC3(OCC2)CCOCC3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C14H21N3O3/c1-17-10-11(9-15-17)13(18)16-12-2-5-20-14(8-12)3-6-19-7-4-14/h9-10,12H,2-8H2,1H3,(H,16,18)
• InChIKey: KNLNXIXNJSUWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-methylpyrazole-4-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.533931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6784508
• LogD (pH = 7.4): -0.6784373
• Log P: -0.6784369
• 摩尔折射率: 85.7771 cm^3
• 极化性: 28.296703 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.94
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 2