5-(3-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 537539
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C17H17FN4O2S/c1-11-10-25-16(19-11)8-22(2)17(23)15-7-13(20-21-15)9-24-14-5-3-4-12(18)6-14/h3-7,10H,8-9H2,1-2H3,(H,20,21)
• InChIKey: OBVAWUVDETTZFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1784213
• LogD (pH = 7.4): 2.177694
• Log P: 2.17858
• 摩尔折射率: 93.1544 cm^3
• 极化性: 34.6628 Å^3
• 极化表面积: 71.11 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: 2.34
• LOG S: -4.57
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6