N-benzyl-N,1-dimethyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 496341
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCOCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCOCC1)C)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23(15-16-6-4-3-5-7-16)21(26)20-18-14-17(25-10-12-27-13-11-25)8-9-19(18)24(2)22-20/h3-7,17H,8-15H2,1-2H3
• InChIKey: HUOKYEXYLJUCAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0899943
• LogD (pH = 7.4): 2.0779066
• Log P: 2.1292973
• 摩尔折射率: 118.0583 cm^3
• 极化性: 40.351612 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.52
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4