3-(2-hydroxyphenyl)-N-{1-oxaspiro[4.5]decan-3-yl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 538260
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1CC2(OC1)CCCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C19H23N3O3/c23-17-7-3-2-6-14(17)15-10-16(22-21-15)18(24)20-13-11-19(25-12-13)8-4-1-5-9-19/h2-3,6-7,10,13,23H,1,4-5,8-9,11-12H2,(H,20,24)(H,21,22)
• InChIKey: PHBXZLLIUUBGRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.814085
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.625306
• LogD (pH = 7.4): 2.6092606
• Log P: 2.6255233
• 摩尔折射率: 94.857 cm^3
• 极化性: 37.340294 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.09
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3