N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 479004
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1cncn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H27N7O/c29-21(8-7-18-13-19-14-22-10-4-11-28(19)26-18)25-20(17-5-2-1-3-6-17)9-12-27-16-23-15-24-27/h1-3,5-6,13,15-16,20,22H,4,7-12,14H2,(H,25,29)
• InChIKey: HVIBMSMKTKXIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.132887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3679628
• LogD (pH = 7.4): -0.746295
• Log P: 0.5281182
• 摩尔折射率: 134.5017 cm^3
• 极化性: 42.587788 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -3.2
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8