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

• ChemBase编号: 689322
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: c1(c(c[nH]n1)CN(Cc1nc(sc1)c1sccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H16N4O2S2/c1-19(7-10-6-16-18-13(10)15(20)21-2)8-11-9-23-14(17-11)12-4-3-5-22-12/h3-6,9H,7-8H2,1-2H3,(H,16,18)
• InChIKey: NWOISSWRWXCCHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.970523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.376989
• LogD (pH = 7.4): 2.6682975
• Log P: 2.67481
• 摩尔折射率: 101.2317 cm^3
• 极化性: 34.98115 Å^3

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.73