3-(2-amino-1,3-thiazol-4-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

• ChemBase编号: 637842
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: n1c(scc1CCC(=O)N(Cc1n[nH]c(c1)COC)C)N
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CCc1csc(n1)N)C
• InChI: InChI=1S/C13H19N5O2S/c1-18(6-10-5-11(7-20-2)17-16-10)12(19)4-3-9-8-21-13(14)15-9/h5,8H,3-4,6-7H2,1-2H3,(H2,14,15)(H,16,17)
• InChIKey: RWNMSQTYKKOMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.776044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07124552
• LogD (pH = 7.4): -0.010935467
• Log P: -0.010088059
• 摩尔折射率: 81.7629 cm^3
• 极化性: 30.505875 Å^3
• 极化表面积: 97.13 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: 4
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.13
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 7