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

• ChemBase编号: 323326
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC1CCNCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NC1CCNCC1)C
• InChI: InChI=1S/C16H27N5O/c1-12(2)20-8-3-9-21-14(11-20)10-15(19-21)16(22)18-13-4-6-17-7-5-13/h10,12-13,17H,3-9,11H2,1-2H3,(H,18,22)
• InChIKey: IVDHYGHBGLNYHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.223693
• LogD (pH = 7.4): -2.88564
• Log P: 0.028246414
• 摩尔折射率: 99.2049 cm^3
• 极化性: 33.591873 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.44
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3