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

• ChemBase编号: 577671
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c(nn(c1CCC(C2)N(CC(=C)C)CC)C)C(=O)NC
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)NC)CC(=C)C
• InChI: InChI=1S/C16H26N4O/c1-6-20(10-11(2)3)12-7-8-14-13(9-12)15(16(21)17-4)18-19(14)5/h12H,2,6-10H2,1,3-5H3,(H,17,21)
• InChIKey: FRQUTBKITVRSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[ethyl(2-methylprop-2-en-1-yl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[ethyl(2-methylprop-2-en-1-yl)amino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[ethyl(2-methyl-2-propen-1-yl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.193033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5112884
• LogD (pH = 7.4): 0.039302733
• Log P: 1.7310675
• 摩尔折射率: 97.6678 cm^3
• 极化性: 32.394238 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4