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

• ChemBase编号: 652271
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(CC2)CCCn1nnnc1C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)CCCn1nnnc1C
• InChI: InChI=1S/C17H26N8O/c1-13-19-21-22-24(13)8-2-7-23-9-10-25-16(12-23)11-15(20-25)5-6-17(26)18-14-3-4-14/h11,14H,2-10,12H2,1H3,(H,18,26)
• InChIKey: WLXHECGADGLOLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.39336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.811514
• LogD (pH = 7.4): -1.1306084
• Log P: -0.70627904
• 摩尔折射率: 121.6992 cm^3
• 极化性: 36.820034 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.59
• LOG S: -1.77
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8