N-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 776784
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(COC1CCCCC1)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O3/c20-14-8-6-13(7-9-14)17-10-18(23-22-17)19(25)21-11-15(24)12-26-16-4-2-1-3-5-16/h6-10,15-16,24H,1-5,11-12H2,(H,21,25)(H,22,23)
• InChIKey: HDNVTGDTLMRPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.430935
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5694144
• LogD (pH = 7.4): 2.565558
• Log P: 2.569485
• 摩尔折射率: 96.5988 cm^3
• 极化性: 37.751472 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.11
• LOG S: -3.64
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7