N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 788224
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n1nc2c(n1CCCNC(=O)Cc1c([nH]c3c1cc(cc3)F)C)cccc2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(F)cc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H20FN5O/c1-13-15(16-11-14(21)7-8-17(16)23-13)12-20(27)22-9-4-10-26-19-6-3-2-5-18(19)24-25-26/h2-3,5-8,11,23H,4,9-10,12H2,1H3,(H,22,27)
• InChIKey: HEUKVWXPUKSPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.073129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7821417
• LogD (pH = 7.4): 2.7821457
• Log P: 2.7821457
• 摩尔折射率: 112.7076 cm^3
• 极化性: 40.391285 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.55
• LOG S: -5.15
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6