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

• ChemBase编号: 484942
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(C(=O)N(Cc2c(n(nc2)CC)C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1C)CN(C(=O)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C18H20FN5O/c1-4-24-12(2)14(9-21-24)11-23(3)18(25)16-10-20-22-17(16)13-6-5-7-15(19)8-13/h5-10H,4,11H2,1-3H3,(H,20,22)
• InChIKey: MEKUPIXIGGCKAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.549074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4596517
• LogD (pH = 7.4): 2.4595935
• Log P: 2.4599023
• 摩尔折射率: 107.0121 cm^3
• 极化性: 36.029587 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.8
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5