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

• ChemBase编号: 651621
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(cc(n1)CNC(=O)c1cc(N(C)C)ccc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)13-24-8-9-25-19(14-24)11-17(22-25)12-21-20(26)16-6-5-7-18(10-16)23(3)4/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H,21,26)
• InChIKey: WCTWOPBYRNFSAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.901253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19160049
• LogD (pH = 7.4): 1.5840651
• Log P: 2.3235872
• 摩尔折射率: 117.6509 cm^3
• 极化性: 39.827374 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.09
• LOG S: -3.58
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6