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

• ChemBase编号: 444964
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(CC1)CC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H33N5O/c1-4-27-12-14-28(15-13-27)19-10-11-21-20(16-19)22(24-26(21)3)23(29)25(2)17-18-8-6-5-7-9-18/h5-9,19H,4,10-17H2,1-3H3
• InChIKey: GDPWPYDGKKZIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2185635
• LogD (pH = 7.4): 1.5496522
• Log P: 2.5517251
• 摩尔折射率: 129.7825 cm^3
• 极化性: 44.869957 Å^3

Provided by Chembridge

• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.5