N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 677162
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16N6O/c1-11-12(10-19-16-7-9-20-23(11)16)17(24)18-8-6-15-21-13-4-2-3-5-14(13)22-15/h2-5,7,9-10H,6,8H2,1H3,(H,18,24)(H,21,22)
• InChIKey: NXZCEVKFNCNILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.800415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0210162
• LogD (pH = 7.4): 1.2439144
• Log P: 1.2477608
• 摩尔折射率: 100.4479 cm^3
• 极化性: 34.576466 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.86
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4