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

• ChemBase编号: 313449
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(nc(nn1C)SC)NC(=O)c1cc(CN2[C@@H]3C[C@@H](C2)CC3)ccc1
• Canonical SMILES: CSc1nn(c(n1)NC(=O)c1cccc(c1)CN1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C18H23N5OS/c1-22-17(20-18(21-22)25-2)19-16(24)14-5-3-4-12(8-14)10-23-11-13-6-7-15(23)9-13/h3-5,8,13,15H,6-7,9-11H2,1-2H3,(H,19,20,21,24)/t13-,15-/m0/s1
• InChIKey: OKQZNEMVOSAXIV-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.635245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57406867
• LogD (pH = 7.4): 2.301203
• Log P: 3.540694
• 摩尔折射率: 114.9421 cm^3
• 极化性: 38.506863 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5