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

• ChemBase编号: 393109
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n12c(cc(n1)CNC(=O)C1NC(=O)N(C1)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1NC(=O)N(C1)C)C
• InChI: InChI=1S/C16H26N6O2/c1-11(2)8-21-4-5-22-13(9-21)6-12(19-22)7-17-15(23)14-10-20(3)16(24)18-14/h6,11,14H,4-5,7-10H2,1-3H3,(H,17,23)(H,18,24)
• InChIKey: MZZLBQMNDHROGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.977551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0974011
• LogD (pH = 7.4): -1.3291079
• Log P: -0.5896764
• 摩尔折射率: 101.6017 cm^3
• 极化性: 34.655903 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.21
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5