4-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 551895
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(c[nH]n1)CN(Cc1cc2c(CN(C2)C)cc1)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C16H20N4O2/c1-19(10-14-6-17-18-15(14)16(21)22)7-11-3-4-12-8-20(2)9-13(12)5-11/h3-6H,7-10H2,1-2H3,(H,17,18)(H,21,22)
• InChIKey: IXJQHCPBSWTLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8888211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6078835
• LogD (pH = 7.4): -1.2525072
• Log P: -1.278241
• 摩尔折射率: 86.8822 cm^3
• 极化性: 32.42909 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.97
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5