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

• ChemBase编号: 830092
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N1CCN(CC1)CC)C(=O)N(C)C
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C23H39N5O/c1-4-26-12-14-27(15-13-26)19-10-11-21-20(16-19)22(23(29)25(2)3)24-28(21)17-18-8-6-5-7-9-18/h18-19H,4-17H2,1-3H3
• InChIKey: YAFUXKPQGCLBIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(4-ethylpiperazin-1-yl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(4-ethylpiperazin-1-yl)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-(4-ethyl-1-piperazinyl)-N,N-dimethyl-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): 0.17182879
• LogD (pH = 7.4): 1.9401016
• Log P: 2.9415352
• 摩尔折射率: 130.9149 cm^3
• 极化性: 45.59645 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.11
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4