N-methyl-5-(morpholin-4-yl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 376575
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nn(c1CCC(C2)N1CCOCC1)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-22-21(26)20-18-15-17(24-11-13-27-14-12-24)7-8-19(18)25(23-20)10-9-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3,(H,22,26)
• InChIKey: XBPMWMUZVNFNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-yl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-yl)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-methyl-5-(4-morpholinyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1565895
• LogD (pH = 7.4): 2.1430898
• Log P: 2.1942823
• 摩尔折射率: 117.9166 cm^3
• 极化性: 40.277195 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.05
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5