N-(adamantan-1-yl)-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 723460
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H28N4O/c1-22-3-2-4-23-16(12-22)8-17(21-23)18(24)20-19-9-13-5-14(10-19)7-15(6-13)11-19/h8,13-15H,2-7,9-12H2,1H3,(H,20,24)
• InChIKey: NIBNGUCCHBVLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-1-adamantyl-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.280278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17280456
• LogD (pH = 7.4): 1.5508418
• Log P: 1.7025117
• 摩尔折射率: 105.4979 cm^3
• 极化性: 36.131718 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2