N-cyclohexyl-N-ethyl-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 744398
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(C(=O)N(C2CCCCC2)CC)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C1CCCCC1
• InChI: InChI=1S/C19H24FN3O2/c1-2-23(16-8-4-3-5-9-16)19(24)18-12-15(21-22-18)13-25-17-10-6-7-14(20)11-17/h6-7,10-12,16H,2-5,8-9,13H2,1H3,(H,21,22)
• InChIKey: UCTMSVBKGJQRHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7468436
• LogD (pH = 7.4): 3.745972
• Log P: 3.746856
• 摩尔折射率: 95.1777 cm^3
• 极化性: 35.773167 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.94
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6