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

• ChemBase编号: 671340
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCSc1nncn1C
• InChI: InChI=1S/C14H21N7OS/c1-20-10-17-18-14(20)23-7-5-16-13(22)3-2-11-8-12-9-15-4-6-21(12)19-11/h8,10,15H,2-7,9H2,1H3,(H,16,22)
• InChIKey: AINMLAWBPZMLLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0323138
• LogD (pH = 7.4): -1.3583606
• Log P: -0.91984576
• 摩尔折射率: 102.9137 cm^3
• 极化性: 34.198383 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.83
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7