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

• ChemBase编号: 838928
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C17H18FN5O2/c1-11-8-19-16(20-11)9-23(2)17(24)14-7-12(21-22-14)10-25-15-6-4-3-5-13(15)18/h3-8H,9-10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: KDOYOSNJWZDJRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77301216
• LogD (pH = 7.4): 1.3812282
• Log P: 1.4013172
• 摩尔折射率: 90.9008 cm^3
• 极化性: 33.678555 Å^3
• 极化表面积: 86.9 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: -0.08
• LOG S: -2.94
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6