methyl 3-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase编号: 609922
• 分子式: C19H19N5O4S
• 平均质量: 413.45026
• 单一同位素质量: 413.11577511
• SMILES: c1(nc(sc1)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cn2nccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2csc(n2)C)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C19H19N5O4S/c1-12-22-16(11-29-12)18(26)20-9-13-6-14(19(27)28-2)8-15(7-13)23-17(25)10-24-5-3-4-21-24/h3-8,11H,9-10H2,1-2H3,(H,20,26)(H,23,25)
• InChIKey: UXJORPAGUQQXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}-5-[2-(pyrazol-1-yl)acetamido]benzoate
• 别名: methyl 3-({[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}methyl)-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.835796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.28325
• LogD (pH = 7.4): 1.2833624
• Log P: 1.2833654
• 摩尔折射率: 119.2134 cm^3
• 极化性: 39.967606 Å^3
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.26
• LOG S: -5.72
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 7