N-methyl-N-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 426054
• 分子式: C16H13F3N4O
• 平均质量: 334.2958296
• 单一同位素质量: 334.10414572
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1cccc2c1cccn2
• InChI: InChI=1S/C16H13F3N4O/c1-23(15(24)13-8-14(22-21-13)16(17,18)19)9-10-4-2-6-12-11(10)5-3-7-20-12/h2-8H,9H2,1H3,(H,21,22)
• InChIKey: FYFJCTTZPIEHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-(quinolin-5-ylmethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-(5-quinolinylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.338321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.622552
• LogD (pH = 7.4): 2.59486
• Log P: 2.64125
• 摩尔折射率: 82.6303 cm^3
• 极化性: 30.910524 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.43
• LOG S: -2.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4