5-methyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 784573
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)NC(CN1CCCC1)(C)C
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)NC(CN1CCCC1)(C)C)C(F)(F)F
• InChI: InChI=1S/C17H22F3N5O/c1-11-8-13(17(18,19)20)25-14(22-11)12(9-21-25)15(26)23-16(2,3)10-24-6-4-5-7-24/h8-9H,4-7,10H2,1-3H3,(H,23,26)
• InChIKey: SYXOYUKHPACWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 5-methyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(1,1-dimethyl-2-pyrrolidin-1-ylethyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.996105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3704212
• LogD (pH = 7.4): 0.26607144
• Log P: 1.7781024
• 摩尔折射率: 102.8085 cm^3
• 极化性: 33.688263 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.72
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5