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

• ChemBase编号: 707337
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n12c(cc(n1)CNC(=O)C1Oc3c(OC1)cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)11-23-7-8-24-16(12-23)9-15(22-24)10-21-20(25)19-13-26-17-5-3-4-6-18(17)27-19/h3-6,9,14,19H,7-8,10-13H2,1-2H3,(H,21,25)
• InChIKey: MUAVNNKJJVXGOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.536573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74669194
• LogD (pH = 7.4): 1.0215993
• Log P: 1.7610326
• 摩尔折射率: 112.7534 cm^3
• 极化性: 39.543167 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.75
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5