N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 481008
• 分子式: C16H15F3N4O
• 平均质量: 336.3117096
• 单一同位素质量: 336.11979578
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)CCn1ccc2c1cccc2
• InChI: InChI=1S/C16H15F3N4O/c1-22(15(24)12-10-14(21-20-12)16(17,18)19)8-9-23-7-6-11-4-2-3-5-13(11)23/h2-7,10H,8-9H2,1H3,(H,20,21)
• InChIKey: MXRDWWFOQHZPLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.342055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8826718
• LogD (pH = 7.4): 2.837501
• Log P: 2.883281
• 摩尔折射率: 84.1686 cm^3
• 极化性: 31.33969 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.59
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5