N-[2-(dimethylamino)-1-phenylethyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 763340
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(C(CN(C)C)c1ccccc1)C
• Canonical SMILES: CN(CC(N(C(=O)c1nn(c2c1CCCC2)C)C)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-22(2)14-18(15-10-6-5-7-11-15)23(3)20(25)19-16-12-8-9-13-17(16)24(4)21-19/h5-7,10-11,18H,8-9,12-14H2,1-4H3
• InChIKey: JGOCXKKAGIBXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5314309
• LogD (pH = 7.4): 2.3040795
• Log P: 3.1041813
• 摩尔折射率: 113.2768 cm^3
• 极化性: 38.545956 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5