1-benzyl-5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 649867
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCC1=CCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCC1=CCCCC1)CC2)Cc1ccccc1)C
• InChI: InChI=1S/C25H34N4O/c1-28(2)25(30)24-22-17-21(26-16-15-19-9-5-3-6-10-19)13-14-23(22)29(27-24)18-20-11-7-4-8-12-20/h4,7-9,11-12,21,26H,3,5-6,10,13-18H2,1-2H3
• InChIKey: YCEKNNKLBWZVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N,N-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: 1
• LogD (pH = 5.5): 0.8320177
• LogD (pH = 7.4): 1.6695855
• Log P: 4.0400686
• 摩尔折射率: 134.9621 cm^3
• 极化性: 46.793114 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7