N,N-dimethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]azepan-4-amine

• ChemBase编号: 777990
• 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)N1CCC(N(C)C)CCC1
• Canonical SMILES: Cc1nc2c(cnn2c(c1)C(F)(F)F)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C17H22F3N5O/c1-11-9-14(17(18,19)20)25-15(22-11)13(10-21-25)16(26)24-7-4-5-12(6-8-24)23(2)3/h9-10,12H,4-8H2,1-3H3
• InChIKey: WCEJIAIMLOIWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]azepan-4-amine
• 别名: N,N-dimethyl-1-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0124207
• LogD (pH = 7.4): -0.94051796
• Log P: 1.4243536
• 摩尔折射率: 103.1838 cm^3
• 极化性: 33.688236 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.69
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3