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

• ChemBase编号: 364273
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2[C@H]3C[C@H](N(C3)Cc3ccccc3)C2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C22H30N4O/c1-4-26-21(11-18(23-26)10-16(2)3)22(27)25-15-19-12-20(25)14-24(19)13-17-8-6-5-7-9-17/h5-9,11,16,19-20H,4,10,12-15H2,1-3H3/t19-,20-/m0/s1
• InChIKey: PUTNOEJMYKLVBG-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2668585
• LogD (pH = 7.4): 2.83962
• Log P: 3.1189628
• 摩尔折射率: 119.7268 cm^3
• 极化性: 41.57644 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6