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

• ChemBase编号: 779064
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n12c(cc(n1)CNC(=O)CCn1cnc3c1cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCn1cnc2c1cccc2)C
• InChI: InChI=1S/C21H28N6O/c1-16(2)13-25-9-10-27-18(14-25)11-17(24-27)12-22-21(28)7-8-26-15-23-19-5-3-4-6-20(19)26/h3-6,11,15-16H,7-10,12-14H2,1-2H3,(H,22,28)
• InChIKey: YGOGCGATQCYJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.390495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0289654
• LogD (pH = 7.4): 1.0371491
• Log P: 1.7828908
• 摩尔折射率: 120.5573 cm^3
• 极化性: 43.227318 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.01
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7