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

• ChemBase编号: 497562
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)20-7-4-8-22-14(11-20)9-15(19-22)17(24)21-6-3-5-13(10-21)16(18)23/h9,12-13H,3-8,10-11H2,1-2H3,(H2,18,23)
• InChIKey: NZCWDRJSPMNMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidine-3-carboxamide
• 别名: 1-[(5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.666324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0006516
• LogD (pH = 7.4): -0.34725118
• Log P: 0.030239781
• 摩尔折射率: 103.9953 cm^3
• 极化性: 35.14099 Å^3
• 极化表面积: 84.46 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: 1
• Log P: -1.89
• LOG S: -1.33
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3