1-(4-methylphenyl)-3-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

• ChemBase编号: 818541
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n12c(cc(n1)CNC(=O)Nc1ccc(cc1)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)12-23-8-9-24-18(13-23)10-17(22-24)11-20-19(25)21-16-6-4-15(3)5-7-16/h4-7,10,14H,8-9,11-13H2,1-3H3,(H2,20,21,25)
• InChIKey: NJSDCELZVSDNTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2747772
• LogD (pH = 7.4): 2.043071
• Log P: 2.7824893
• 摩尔折射率: 112.7248 cm^3
• 极化性: 38.11066 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.64
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5