1-ethyl-2,5-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-pyrrole-3-carboxamide

• ChemBase编号: 542622
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C20H31N5O/c1-6-24-15(4)9-19(16(24)5)20(26)21-11-17-10-18-13-23(12-14(2)3)7-8-25(18)22-17/h9-10,14H,6-8,11-13H2,1-5H3,(H,21,26)
• InChIKey: TVUKBXHYQXYTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2,5-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-ethyl-2,5-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrole-3-carboxamide
• 别名: 1-ethyl-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.091693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23268807
• LogD (pH = 7.4): 1.5356067
• Log P: 2.2750342
• 摩尔折射率: 117.9258 cm^3
• 极化性: 39.846973 Å^3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6