N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 475148
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H25N5O/c1-23(12-13-24-10-8-16-4-2-3-5-19(16)24)20(26)7-6-17-14-18-15-21-9-11-25(18)22-17/h2-5,8,10,14,21H,6-7,9,11-13,15H2,1H3
• InChIKey: SHSXYTXHRYFWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68360084
• LogD (pH = 7.4): 0.99021924
• Log P: 1.4287323
• 摩尔折射率: 113.2905 cm^3
• 极化性: 40.439934 Å^3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.66
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6