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

• ChemBase编号: 558582
• 分子式: C17H15ClN6O
• 平均质量: 354.7936
• 单一同位素质量: 354.09958681
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)NC(c1nc2c([nH]1)cccc2)C)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H15ClN6O/c1-9-7-19-16-13(18)14(23-24(16)8-9)17(25)20-10(2)15-21-11-5-3-4-6-12(11)22-15/h3-8,10H,1-2H3,(H,20,25)(H,21,22)
• InChIKey: WHFBVNUUTGASHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.011219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7737179
• LogD (pH = 7.4): 2.8815904
• Log P: 2.8832674
• 摩尔折射率: 104.5667 cm^3
• 极化性: 36.526165 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 0.97
• LOG S: -3.73
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3