1,5-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-indazole-3-carboxamide

• ChemBase编号: 407606
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C17H24N4O2/c1-12-4-5-15-14(10-12)16(19-21(15)3)17(22)18-7-6-13-11-20(2)8-9-23-13/h4-5,10,13H,6-9,11H2,1-3H3,(H,18,22)
• InChIKey: XCNUNKKPCPMMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-indazole-3-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]indazole-3-carboxamide
• 别名: 1,5-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.824533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38046005
• LogD (pH = 7.4): 1.1042223
• Log P: 1.3134427
• 摩尔折射率: 101.5626 cm^3
• 极化性: 35.3884 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4