5-(2-fluorophenoxymethyl)-N-[(1-hydroxycyclohexyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 695205
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H22FN3O3/c19-14-6-2-3-7-16(14)25-11-13-10-15(22-21-13)17(23)20-12-18(24)8-4-1-5-9-18/h2-3,6-7,10,24H,1,4-5,8-9,11-12H2,(H,20,23)(H,21,22)
• InChIKey: GPKXNBYHZMQPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-[(1-hydroxycyclohexyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-[(1-hydroxycyclohexyl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-[(1-hydroxycyclohexyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1113615
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3999336
• LogD (pH = 7.4): 2.3918843
• Log P: 2.4000387
• 摩尔折射率: 91.7143 cm^3
• 极化性: 34.598137 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.06
• LOG S: -5.44
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6