(1S,4S)-2-benzyl-5-(3-propyl-1H-pyrazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 837802
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)c2[nH]nc(c2)CCC)[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-2-6-15-9-18(21-20-15)19(24)23-13-16-10-17(23)12-22(16)11-14-7-4-3-5-8-14/h3-5,7-9,16-17H,2,6,10-13H2,1H3,(H,20,21)/t16-,17-/m0/s1
• InChIKey: XXNYLTLPKHBBDR-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-benzyl-5-(3-propyl-1H-pyrazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-benzyl-5-(5-propyl-2H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S,4S)-2-benzyl-5-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 9.764279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49200526
• LogD (pH = 7.4): 2.0666857
• Log P: 2.3514597
• 摩尔折射率: 95.2136 cm^3
• 极化性: 36.13002 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5