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

• ChemBase编号: 333509
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC(=C)C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC(=C)C)C(=O)O
• InChI: InChI=1S/C15H21N3O2/c1-4-7-18-13-6-5-11(16-9-10(2)3)8-12(13)14(17-18)15(19)20/h4,11,16H,1-2,5-9H2,3H3,(H,19,20)
• InChIKey: WJKFOIWIHBHUFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0396433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1669943
• LogD (pH = 7.4): -0.16826615
• Log P: -0.16621104
• 摩尔折射率: 90.0683 cm^3
• 极化性: 29.890625 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.71
• LOG S: -2.67
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6