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

• ChemBase编号: 430097
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H20FN5O2/c1-3-24(11-13-9-20-23(2)10-13)18(25)17-8-15(21-22-17)12-26-16-6-4-5-14(19)7-16/h4-10H,3,11-12H2,1-2H3,(H,21,22)
• InChIKey: LVRWEXSJDXMTLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0998259
• LogD (pH = 7.4): 2.0990303
• Log P: 2.0999186
• 摩尔折射率: 107.6795 cm^3
• 极化性: 35.495705 Å^3
• 极化表面积: 76.04 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: 2.15
• LOG S: -4.5
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6