N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 759335
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1n(c2c(c1CNC(=O)C1OCCNC1)cc(cc2)C)C
• Canonical SMILES: Cn1nc(c2c1ccc(c2)C)CNC(=O)C1CNCCO1
• InChI: InChI=1S/C15H20N4O2/c1-10-3-4-13-11(7-10)12(18-19(13)2)8-17-15(20)14-9-16-5-6-21-14/h3-4,7,14,16H,5-6,8-9H2,1-2H3,(H,17,20)
• InChIKey: JZNQZLPLTBQLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]morpholine-2-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.30481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7322676
• LogD (pH = 7.4): -0.03578846
• Log P: 0.46139845
• 摩尔折射率: 90.6794 cm^3
• 极化性: 31.905987 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.51
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3