2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 461727
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(ncc(c1)CN(C(=O)CN1[C@@H]2C[C@H](C1)CC2)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H24N4O/c1-21(19(24)14-22-12-15-7-8-18(22)9-15)11-16-10-20-23(13-16)17-5-3-2-4-6-17/h2-6,10,13,15,18H,7-9,11-12,14H2,1H3/t15-,18+/m1/s1
• InChIKey: LXXUCDWTITTZJD-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6484959
• LogD (pH = 7.4): 1.1239864
• Log P: 1.9204271
• 摩尔折射率: 95.2148 cm^3
• 极化性: 37.102013 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: 1.76
• LOG S: -3.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5