N-cyclopropyl-5-(2-fluorophenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 838616
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)N(C2CC2)C2CCOCC2)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: O=C(N(C1CC1)C1CCOCC1)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H22FN3O3/c20-16-3-1-2-4-18(16)26-12-13-11-17(22-21-13)19(24)23(14-5-6-14)15-7-9-25-10-8-15/h1-4,11,14-15H,5-10,12H2,(H,21,22)
• InChIKey: CJIFYBAZNRGOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2-fluorophenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-fluorophenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-5-[(2-fluorophenoxy)methyl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.075195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0175157
• LogD (pH = 7.4): 2.016634
• Log P: 2.017528
• 摩尔折射率: 95.1016 cm^3
• 极化性: 35.78375 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 0.43
• LOG S: -2.19
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6