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

• ChemBase编号: 486615
• 分子式: C19H20N8O2
• 平均质量: 392.4145
• 单一同位素质量: 392.17092192
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1nnnc1)c1ccccc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(C(n1cnnn1)c1ccccc1)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H20N8O2/c28-18(21-14-6-7-14)16-10-15-11-25(8-9-26(15)22-16)19(29)17(27-12-20-23-24-27)13-4-2-1-3-5-13/h1-5,10,12,14,17H,6-9,11H2,(H,21,28)
• InChIKey: DYCHJGZFCKNMJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23407348
• LogD (pH = 7.4): 0.23407443
• Log P: 0.23407452
• 摩尔折射率: 127.8315 cm^3
• 极化性: 38.792816 Å^3
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.22
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 5