1-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 531642
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)C(=O)c1nn2c(c1Cl)ncc(c2)C)C
• InChI: InChI=1S/C17H19ClN6O/c1-10-7-19-16-14(18)15(21-23(16)8-10)17(25)22-5-4-13(9-22)24-12(3)6-11(2)20-24/h6-8,13H,4-5,9H2,1-3H3
• InChIKey: DTBDDALUSKRBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 3-chloro-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9602269
• LogD (pH = 7.4): 1.9629607
• Log P: 1.9629958
• 摩尔折射率: 117.4196 cm^3
• 极化性: 35.5575 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.43
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2