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

• ChemBase编号: 479217
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2[C@H]3C[C@H](N(C3)Cc3ccccc3)C2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-3-9-24-15(2)19(11-21-24)20(25)23-14-17-10-18(23)13-22(17)12-16-7-5-4-6-8-16/h4-8,11,17-18H,3,9-10,12-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: LTNXAYJKKWQVLL-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-benzyl-5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-benzyl-5-(5-methyl-1-propylpyrazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S,4S)-2-benzyl-5-[(5-methyl-1-propyl-1H-pyrazol-4-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): 0.49804303
• LogD (pH = 7.4): 2.0745323
• Log P: 2.3575516
• 摩尔折射率: 111.155 cm^3
• 极化性: 37.891567 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.63
• LOG S: -3.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5