5-(propan-2-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 862967
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCCCn1ncnc1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCCCn1cncn1)C
• InChI: InChI=1S/C16H25N7O/c1-13(2)21-6-4-8-23-14(10-21)9-15(20-23)16(24)18-5-3-7-22-12-17-11-19-22/h9,11-13H,3-8,10H2,1-2H3,(H,18,24)
• InChIKey: VJHIWGOSJLIJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[3-(1,2,4-triazol-1-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0445576
• LogD (pH = 7.4): -0.39054924
• Log P: -0.0124907475
• 摩尔折射率: 116.0804 cm^3
• 极化性: 34.65901 Å^3
• 极化表面积: 80.87 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.18
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6