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

• ChemBase编号: 347346
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCc2nn3c(c2)CN(CC3)CC(C)C)cc1
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C20H26N8O/c1-14(2)12-27-8-9-28-18(13-27)10-17(23-28)11-21-20(29)16-6-4-15(5-7-16)19-22-25-26(3)24-19/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,21,29)
• InChIKey: MNWGCSQRRGDBKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.047773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23289157
• LogD (pH = 7.4): 1.5475203
• Log P: 2.2871172
• 摩尔折射率: 145.8005 cm^3
• 极化性: 42.10822 Å^3
• 极化表面积: 93.76 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.35
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6