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

• ChemBase编号: 767878
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC1CC2(OC1)CCCCC2
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C19H22FN3O2/c20-14-6-4-5-13(9-14)17-16(11-21-23-17)18(24)22-15-10-19(25-12-15)7-2-1-3-8-19/h4-6,9,11,15H,1-3,7-8,10,12H2,(H,21,23)(H,22,24)
• InChIKey: KJDXXORHSBUXOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.662872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1517367
• LogD (pH = 7.4): 3.1494422
• Log P: 3.1517894
• 摩尔折射率: 93.215 cm^3
• 极化性: 36.392124 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.86
• LOG S: -4.15
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3