2-[(cyclopentylamino)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 551040
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c12n(nc(c1)CNC1CCCC1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC1CCCC1)N(C)C
• InChI: InChI=1S/C15H25N5O/c1-18(2)15(21)19-7-8-20-14(11-19)9-13(17-20)10-16-12-5-3-4-6-12/h9,12,16H,3-8,10-11H2,1-2H3
• InChIKey: DMOYIDTZBQPHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopentylamino)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(cyclopentylamino)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[(cyclopentylamino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4569309
• LogD (pH = 7.4): -0.8268215
• Log P: 0.42620236
• 摩尔折射率: 93.2929 cm^3
• 极化性: 31.647999 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.77
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3