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

• ChemBase编号: 837628
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H26N6O/c29-22(24-18-3-4-18)8-5-19-13-21-15-26(11-12-28(21)25-19)14-17-1-6-20(7-2-17)27-10-9-23-16-27/h1-2,6-7,9-10,13,16,18H,3-5,8,11-12,14-15H2,(H,24,29)
• InChIKey: XFVLDBSDASTDBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.447614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6939523
• LogD (pH = 7.4): 1.196186
• Log P: 1.4171473
• 摩尔折射率: 133.3885 cm^3
• 极化性: 43.42017 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: 0.19
• LOG S: -3.52
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7