N-phenyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 776889
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(c2n(C3CCN(C(=O)Nc4ccccc4)CC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C(N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCC2)Nc1ccccc1
• InChI: InChI=1S/C21H25N7O/c29-21(24-16-4-2-1-3-5-16)26-10-6-17(7-11-26)27-12-9-23-20(27)19-14-18-15-22-8-13-28(18)25-19/h1-5,9,12,14,17,22H,6-8,10-11,13,15H2,(H,24,29)
• InChIKey: WFPQYDIHXOOITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-phenyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)piperidine-1-carboxamide
• 别名: N-phenyl-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.424075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9916484
• LogD (pH = 7.4): 0.8169745
• Log P: 1.385157
• 摩尔折射率: 133.5531 cm^3
• 极化性: 42.71298 Å^3
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -3.0
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 3