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

• ChemBase编号: 862900
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n12c(cc(n1)CNC(=O)c1c(ccc(c1)Cl)OC)CN(CC2)CC(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-13(2)11-23-6-7-24-16(12-23)9-15(22-24)10-21-19(25)17-8-14(20)4-5-18(17)26-3/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,21,25)
• InChIKey: VVHAWUFOABNKOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.523956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15419468
• LogD (pH = 7.4): 1.9224892
• Log P: 2.6619167
• 摩尔折射率: 114.4903 cm^3
• 极化性: 39.405804 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6