3-(1-methyl-1H-pyrrol-2-yl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 650574
• 分子式: C14H15F3N4O
• 平均质量: 312.2903096
• 单一同位素质量: 312.11979578
• SMILES: c1(C(=O)N2C(C(F)(F)F)CCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H15F3N4O/c1-20-6-2-4-11(20)9-8-10(19-18-9)13(22)21-7-3-5-12(21)14(15,16)17/h2,4,6,8,12H,3,5,7H2,1H3,(H,18,19)
• InChIKey: IHPXLQHLNCLOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-(1-methylpyrrol-2-yl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-5-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.335941
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.172649
• LogD (pH = 7.4): 2.1678398
• Log P: 2.1727211
• 摩尔折射率: 75.4532 cm^3
• 极化性: 28.15256 Å^3

Provided by Chembridge

• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.05