N-{1-oxaspiro[4.5]decan-3-yl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 663397
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1CC2(OC1)CCCCC2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C16H25N3O2/c1-2-6-12-9-14(19-18-12)15(20)17-13-10-16(21-11-13)7-4-3-5-8-16/h9,13H,2-8,10-11H2,1H3,(H,17,20)(H,18,19)
• InChIKey: KDNBWUFGLIJWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.5]decan-3-yl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-oxaspiro[4.5]decan-3-yl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-1-oxaspiro[4.5]dec-3-yl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.792512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1723404
• LogD (pH = 7.4): 2.1707735
• Log P: 2.1724875
• 摩尔折射率: 81.9313 cm^3
• 极化性: 31.243254 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.8
• LOG S: -2.86
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4