5-[methyl(quinoxalin-2-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 785722
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc2c(nc1)cccc2)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cnc2c(n1)cccc2)C)C(=O)O
• InChI: InChI=1S/C21H23N5O2/c1-3-10-26-19-9-8-15(11-16(19)20(24-26)21(27)28)25(2)13-14-12-22-17-6-4-5-7-18(17)23-14/h3-7,12,15H,1,8-11,13H2,2H3,(H,27,28)
• InChIKey: WBXJBWMJOQECML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(quinoxalin-2-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[methyl(quinoxalin-2-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-[methyl(quinoxalin-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.993155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11568234
• LogD (pH = 7.4): 0.051330615
• Log P: 0.114446536
• 摩尔折射率: 117.4011 cm^3
• 极化性: 41.764515 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.79
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6