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

• ChemBase编号: 479873
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1(nnnc1)C(C(=O)NCc1nn2c(c1)CNCC2)Cc1ccccc1
• Canonical SMILES: O=C(C(n1cnnn1)Cc1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N8O/c26-17(19-10-14-9-15-11-18-6-7-24(15)21-14)16(25-12-20-22-23-25)8-13-4-2-1-3-5-13/h1-5,9,12,16,18H,6-8,10-11H2,(H,19,26)
• InChIKey: XXAWAQAXZLJJEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.027052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0817873
• LogD (pH = 7.4): -0.41346124
• Log P: 0.013149151
• 摩尔折射率: 119.6013 cm^3
• 极化性: 36.230328 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: -0.53
• LOG S: -2.63
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6