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

• ChemBase编号: 518564
• 分子式: C11H14N4O2S
• 平均质量: 266.31946
• 单一同位素质量: 266.08374671
• SMILES: c1(c(c[nH]n1)CN(Cc1nc(sc1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C11H14N4O2S/c1-7-13-9(6-18-7)5-15(2)4-8-3-12-14-10(8)11(16)17/h3,6H,4-5H2,1-2H3,(H,12,14)(H,16,17)
• InChIKey: AVFAVBNYFVUDBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9157565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7937839
• LogD (pH = 7.4): -2.4936225
• Log P: -1.7555302
• 摩尔折射率: 68.9118 cm^3
• 极化性: 25.7389 Å^3
• 极化表面积: 82.11 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: 0.31
• LOG S: -1.4
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5