N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 682108
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1n(c2c(c1CNC(=O)C1N(C)CCCCC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C18H26N4O/c1-3-22-16-10-7-6-9-14(16)15(20-22)13-19-18(23)17-11-5-4-8-12-21(17)2/h6-7,9-10,17H,3-5,8,11-13H2,1-2H3,(H,19,23)
• InChIKey: CPAWZPNGFIRSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.93747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36632428
• LogD (pH = 7.4): 1.4060793
• Log P: 2.2012682
• 摩尔折射率: 103.35 cm^3
• 极化性: 36.837345 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4