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

• ChemBase编号: 367006
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H23N5O/c1-24(14-15-4-2-6-19-18(15)5-3-9-22-19)20(26)8-7-16-12-17-13-21-10-11-25(17)23-16/h2-6,9,12,21H,7-8,10-11,13-14H2,1H3
• InChIKey: MUHGDFCODVECPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9437172
• LogD (pH = 7.4): 0.74795514
• Log P: 1.186701
• 摩尔折射率: 111.7522 cm^3
• 极化性: 40.007446 Å^3
• 极化表面积: 63.05 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: 0.21
• LOG S: -3.24
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5