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

• ChemBase编号: 652445
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H16FN5O/c1-10-7-18-14(20-10)9-22(2)16(23)13-8-19-21-15(13)11-4-3-5-12(17)6-11/h3-8H,9H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: FXHCBDPYVGFOHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.534154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93340665
• LogD (pH = 7.4): 1.5422183
• Log P: 1.5617396
• 摩尔折射率: 85.0837 cm^3
• 极化性: 32.444218 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.0
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4