2-[(2-benzyl-1,3-thiazol-4-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 676685
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(C(NC(=O)c2nc(sc2)Cc2ccccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H18N4O3S/c1-10-15(11(2)22-21-10)16(18(24)25)20-17(23)13-9-26-14(19-13)8-12-6-4-3-5-7-12/h3-7,9,16H,8H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: LBRBSUFZFLAYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-benzyl-1,3-thiazol-4-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [(2-benzyl-1,3-thiazol-4-yl)formamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: {[(2-benzyl-1,3-thiazol-4-yl)carbonyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.670247
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.0343297
• LogD (pH = 7.4): -1.2969187
• Log P: 1.512414
• 摩尔折射率: 97.9032 cm^3
• 极化性: 36.49974 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6