3-chloro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 780893
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)NC(Cn1cncc1)C(C)(C)C)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H21ClN6O/c1-11-7-20-15-13(18)14(22-24(15)8-11)16(25)21-12(17(2,3)4)9-23-6-5-19-10-23/h5-8,10,12H,9H2,1-4H3,(H,21,25)
• InChIKey: HSXSWKLUMNNYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.293057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2881558
• LogD (pH = 7.4): 2.7524784
• Log P: 2.8196034
• 摩尔折射率: 106.9757 cm^3
• 极化性: 36.431637 Å^3
• 极化表面积: 77.11 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: 0.7
• LOG S: -2.43
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5