N-[2-(1H-indol-1-yl)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 479674
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C19H19N5O/c1-14-11-20-18-16(12-21-24(18)13-14)19(25)22(2)9-10-23-8-7-15-5-3-4-6-17(15)23/h3-8,11-13H,9-10H2,1-2H3
• InChIKey: ZAJZXISEARUNJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5885422
• LogD (pH = 7.4): 2.5885453
• Log P: 2.5885453
• 摩尔折射率: 107.7588 cm^3
• 极化性: 37.31544 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 0.7
• LOG S: -3.34
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4