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

• ChemBase编号: 564685
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCC1=CCCCC1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCC1=CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H36N4O/c1-16(2)15-26-20-11-10-18(23-13-12-17-8-6-5-7-9-17)14-19(20)21(24-26)22(27)25(3)4/h8,16,18,23H,5-7,9-15H2,1-4H3
• InChIKey: HFPGWJUWDHZAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[2-(1-cyclohexen-1-yl)ethyl]amino}-1-isobutyl-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): 0.35166743
• LogD (pH = 7.4): 1.1873453
• Log P: 3.5598984
• 摩尔折射率: 124.0937 cm^3
• 极化性: 42.716763 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: 2.8
• LOG S: -5.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6