4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-(1-ethyl-5-methyl-1H-pyrazol-3-yl)benzamide

• ChemBase编号: 717310
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nn(c(c1)C)CC)NC(=O)c1ccc(CN2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: CCn1nc(cc1C)NC(=O)c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H26N4O/c1-3-24-14(2)10-19(22-24)21-20(25)17-7-4-15(5-8-17)12-23-13-16-6-9-18(23)11-16/h4-5,7-8,10,16,18H,3,6,9,11-13H2,1-2H3,(H,21,22,25)/t16-,18-/m0/s1
• InChIKey: WDENDBPKPWDOOF-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-(1-ethyl-5-methyl-1H-pyrazol-3-yl)benzamide
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-(1-ethyl-5-methylpyrazol-3-yl)benzamide
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-N-(1-ethyl-5-methyl-1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.275515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.071002565
• LogD (pH = 7.4): 1.516989
• Log P: 3.3867874
• 摩尔折射率: 113.8016 cm^3
• 极化性: 38.066776 Å^3
• 极化表面积: 50.16 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: 2.75
• LOG S: -4.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5