1-(cyclohexylmethyl)-5-[ethyl(2-methylprop-2-en-1-yl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 393572
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N(CC(=C)C)CC)C(=O)N(C)C
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)CC(=C)C
• InChI: InChI=1S/C23H38N4O/c1-6-26(15-17(2)3)19-12-13-21-20(14-19)22(23(28)25(4)5)24-27(21)16-18-10-8-7-9-11-18/h18-19H,2,6-16H2,1,3-5H3
• InChIKey: WWXTWMYQIIITLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[ethyl(2-methylprop-2-en-1-yl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[ethyl(2-methylprop-2-en-1-yl)amino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[ethyl(2-methyl-2-propen-1-yl)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: 0
• LogD (pH = 5.5): 0.8284584
• LogD (pH = 7.4): 2.381092
• Log P: 4.069027
• 摩尔折射率: 128.3095 cm^3
• 极化性: 44.559757 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.53
• LOG S: -4.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6