1-{5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-methylpiperazine

• ChemBase编号: 413576
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(nn2c(c1)CN(Cc1[nH]c(nc1C)CC)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCn2c(C1)cc(n2)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C19H29N7O/c1-4-18-20-14(2)17(21-18)13-24-7-10-26-15(12-24)11-16(22-26)19(27)25-8-5-23(3)6-9-25/h11H,4-10,12-13H2,1-3H3,(H,20,21)
• InChIKey: WZRPLQCLJIOHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-methylpiperazine
• IUPAC传统名: 1-{5-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-methylpiperazine
• 别名: 5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 14.46314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3097425
• LogD (pH = 7.4): -0.0856642
• Log P: 0.102916114
• 摩尔折射率: 117.0665 cm^3
• 极化性: 39.854443 Å^3
• 极化表面积: 73.29 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: 0.45
• LOG S: -2.29
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4