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

• ChemBase编号: 512040
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1(c(nnn1)CNC(=O)CCc1nn2c(c1)CNCC2)c1ccccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H20N8O/c26-17(7-6-13-10-15-11-18-8-9-24(15)21-13)19-12-16-20-22-23-25(16)14-4-2-1-3-5-14/h1-5,10,18H,6-9,11-12H2,(H,19,26)
• InChIKey: LXKVJZNGVFQVRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.132427
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1963718
• LogD (pH = 7.4): -0.5225529
• Log P: -0.08403884
• 摩尔折射率: 109.1961 cm^3
• 极化性: 36.886127 Å^3
• 极化表面积: 102.55 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: 6
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.64
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6