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

• ChemBase编号: 564769
• 分子式: C16H17FN6O2
• 平均质量: 344.3435832
• 单一同位素质量: 344.13970203
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)Cc1nncn1C
• InChI: InChI=1S/C16H17FN6O2/c1-22(8-15-21-18-10-23(15)2)16(24)13-7-11(19-20-13)9-25-14-6-4-3-5-12(14)17/h3-7,10H,8-9H2,1-2H3,(H,19,20)
• InChIKey: FAGQBRQDYZVASQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5330341
• LogD (pH = 7.4): 0.53228456
• Log P: 0.5331714
• 摩尔折射率: 91.4222 cm^3
• 极化性: 32.84285 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.35
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6