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

• ChemBase编号: 714862
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n12c(cc(n1)CNC(=O)C1Cc3c(CC1)cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)14-25-9-10-26-21(15-25)12-20(24-26)13-23-22(27)19-8-7-17-5-3-4-6-18(17)11-19/h3-6,12,16,19H,7-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: DKHOMZADTDPQAD-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}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.383488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72523385
• LogD (pH = 7.4): 2.4935288
• Log P: 3.2329593
• 摩尔折射率: 119.6882 cm^3
• 极化性: 41.862976 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.5
• LOG S: -4.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5