3-phenyl-1-{[5-(1H-1,2,4-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine

• ChemBase编号: 376883
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c12n(nc(c1)CN1CC(c3ccccc3)CCC1)CCN(C(=O)c1ncn[nH]1)C2
• Canonical SMILES: O=C(c1ncn[nH]1)N1CCn2c(C1)cc(n2)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H25N7O/c29-21(20-22-15-23-24-20)27-9-10-28-19(14-27)11-18(25-28)13-26-8-4-7-17(12-26)16-5-2-1-3-6-16/h1-3,5-6,11,15,17H,4,7-10,12-14H2,(H,22,23,24)
• InChIKey: MEAHRKKBNSXJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{[5-(1H-1,2,4-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine
• IUPAC传统名: 3-phenyl-1-{[5-(2H-1,2,4-triazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine
• 别名: 2-[(3-phenyl-1-piperidinyl)methyl]-5-(1H-1,2,4-triazol-5-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 6.152421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83959556
• LogD (pH = 7.4): -0.13798922
• Log P: -0.1767538
• 摩尔折射率: 123.4221 cm^3
• 极化性: 41.665455 Å^3
• 极化表面积: 82.94 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: 0.0
• LOG S: -3.36
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4