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

• ChemBase编号: 751964
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H18FN3O3/c1-13-15-6-2-4-8-18(15)28-20(13)11-23-21(26)17-10-14(24-25-17)12-27-19-9-5-3-7-16(19)22/h2-10H,11-12H2,1H3,(H,23,26)(H,24,25)
• InChIKey: XBSKASGMFZMGAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.106464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6840143
• LogD (pH = 7.4): 3.6758747
• Log P: 3.6841204
• 摩尔折射率: 102.8906 cm^3
• 极化性: 39.323616 Å^3
• 极化表面积: 80.15 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: 2
• Log P: 3.0
• LOG S: -4.53
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6