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

• ChemBase编号: 568682
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C17H19FN6O2/c1-3-24-11-19-22-16(24)9-23(2)17(25)14-8-12(20-21-14)10-26-15-7-5-4-6-13(15)18/h4-8,11H,3,9-10H2,1-2H3,(H,20,21)
• InChIKey: YHBOWPOJSZIHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-5-(2-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(2-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-5-[(2-fluorophenoxy)methyl]-N-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): 0.88984853
• LogD (pH = 7.4): 0.88909256
• Log P: 0.88997936
• 摩尔折射率: 96.1708 cm^3
• 极化性: 34.667908 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.91
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7