5-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 455240
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(nn(c1CCC(C2)N(CCc1ncccc1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(CCc1ccccn1)C)C(=O)O
• InChI: InChI=1S/C19H26N4O2/c1-3-11-23-17-8-7-15(13-16(17)18(21-23)19(24)25)22(2)12-9-14-6-4-5-10-20-14/h4-6,10,15H,3,7-9,11-13H2,1-2H3,(H,24,25)
• InChIKey: SSWFQODHNIQEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[methyl(2-pyridin-2-ylethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.92613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05190362
• LogD (pH = 7.4): -0.0466542
• Log P: -0.044791225
• 摩尔折射率: 108.6611 cm^3
• 极化性: 37.07351 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.07
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7