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

• ChemBase编号: 447187
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: n12c(cc(n1)CNC(=O)NCc1ccc(Cl)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)NCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H26ClN5O/c1-14(2)12-24-7-8-25-18(13-24)9-17(23-25)11-22-19(26)21-10-15-3-5-16(20)6-4-15/h3-6,9,14H,7-8,10-13H2,1-2H3,(H2,21,22,26)
• InChIKey: OSUTWCOERATBJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.991879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.072305135
• LogD (pH = 7.4): 1.8405988
• Log P: 2.5800173
• 摩尔折射率: 115.5426 cm^3
• 极化性: 40.068283 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6