5-(2-fluorophenoxymethyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 781152
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C19H24FN3O3/c1-23(12-19(13-24)8-4-5-9-19)18(25)16-10-14(21-22-16)11-26-17-7-3-2-6-15(17)20/h2-3,6-7,10,24H,4-5,8-9,11-13H2,1H3,(H,21,22)
• InChIKey: FZMSEDYFFVJJJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3577096
• LogD (pH = 7.4): 2.3568532
• Log P: 2.3577218
• 摩尔折射率: 96.7317 cm^3
• 极化性: 36.428295 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.77
• LOG S: -2.49
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7