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

• ChemBase编号: 848244
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1c(n[nH]c1CCNC(=O)CCc1nn2c(c1)CNCC2)c1cnccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H22N8O/c27-17(4-3-14-10-15-12-20-8-9-26(15)25-14)21-7-5-16-22-18(24-23-16)13-2-1-6-19-11-13/h1-2,6,10-11,20H,3-5,7-9,12H2,(H,21,27)(H,22,23,24)
• InChIKey: DHCLGXIXQJNVBM-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-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}propanamide
• 别名: N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 8.147927
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2752678
• LogD (pH = 7.4): -0.6822676
• Log P: -0.60043806
• 摩尔折射率: 123.0763 cm^3
• 极化性: 38.701725 Å^3
• 极化表面积: 113.41 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: 6
• 质子供体: 3
• Log P: -1.11
• LOG S: -2.23
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 7