N-[1-(cyclohex-1-en-1-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 714139
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)NC(C1=CCCCC1)C)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C17H19F3N4O/c1-10-8-14(17(18,19)20)24-15(21-10)9-13(23-24)16(25)22-11(2)12-6-4-3-5-7-12/h6,8-9,11H,3-5,7H2,1-2H3,(H,22,25)
• InChIKey: QVTUPPYNLRZFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.023019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2455912
• LogD (pH = 7.4): 3.2455916
• Log P: 3.2455916
• 摩尔折射率: 98.7562 cm^3
• 极化性: 31.90936 Å^3
• 极化表面积: 59.29 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: 2.81
• LOG S: -4.17
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4