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

• ChemBase编号: 791916
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cncn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N7O/c26-18(5-4-16-9-17-10-19-6-7-25(17)23-16)22-15-3-1-2-14(8-15)11-24-13-20-12-21-24/h1-3,8-9,12-13,19H,4-7,10-11H2,(H,22,26)
• InChIKey: LGIKNJGJJBMYPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.095375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5482763
• LogD (pH = 7.4): 0.12576336
• Log P: 0.56427926
• 摩尔折射率: 122.5701 cm^3
• 极化性: 36.98088 Å^3
• 极化表面积: 89.66 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: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.44
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6