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

• ChemBase编号: 442961
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCNc1ccccc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCNc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H24N4O2/c1-2-12-23-17-9-8-15(13-16(17)18(22-23)19(24)25)21-11-10-20-14-6-4-3-5-7-14/h2-7,15,20-21H,1,8-13H2,(H,24,25)
• InChIKey: GYOLIEFIZZMSRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1568651
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.1324428
• LogD (pH = 7.4): 0.13214447
• Log P: 0.13355696
• 摩尔折射率: 110.9064 cm^3
• 极化性: 37.18291 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.83
• LOG S: -3.25
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8