N-cyclopropyl-5-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 816698
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H19N7O2/c27-18(21-13-6-7-13)16-10-15-12-24(8-9-25(15)22-16)19(28)17-11-20-23-26(17)14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,21,27)
• InChIKey: PTTFHLBXHBJRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(3-phenyl-1,2,3-triazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.16653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7227214
• LogD (pH = 7.4): 0.72272253
• Log P: 0.7227226
• 摩尔折射率: 113.7648 cm^3
• 极化性: 38.244198 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.61
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4