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

• ChemBase编号: 861217
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C16H14F3N5O/c1-23(15(25)13-7-14(22-21-13)16(17,18)19)9-11-8-20-24(10-11)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,21,22)
• InChIKey: MFULPHPXZRSTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.338224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5687678
• LogD (pH = 7.4): 2.5232496
• Log P: 2.569414
• 摩尔折射率: 87.0707 cm^3
• 极化性: 31.453962 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: 1.46
• LOG S: -2.99
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5