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

• ChemBase编号: 689783
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c(nn(c1CCC(C2)N(CC(=C)C)CC)CC)C(=O)NC
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC)C(=O)NC)CC(=C)C
• InChI: InChI=1S/C17H28N4O/c1-6-20(11-12(3)4)13-8-9-15-14(10-13)16(17(22)18-5)19-21(15)7-2/h13H,3,6-11H2,1-2,4-5H3,(H,18,22)
• InChIKey: HVSHEUZULUHERB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1532536
• LogD (pH = 7.4): 0.3987417
• Log P: 2.0878754
• 摩尔折射率: 102.4164 cm^3
• 极化性: 34.235283 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4