2-methyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1H-imidazole-4-carboxamide

• ChemBase编号: 861056
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c1(nc([nH]c1)C)C(=O)Nc1c(c(C(=O)Nc2nccs2)ccc1)C
• Canonical SMILES: Cc1[nH]cc(n1)C(=O)Nc1cccc(c1C)C(=O)Nc1nccs1
• InChI: InChI=1S/C16H15N5O2S/c1-9-11(14(22)21-16-17-6-7-24-16)4-3-5-12(9)20-15(23)13-8-18-10(2)19-13/h3-8H,1-2H3,(H,18,19)(H,20,23)(H,17,21,22)
• InChIKey: SXFBGAPDPCCGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1H-imidazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1H-imidazole-4-carboxamide
• 别名: 2-methyl-N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.785095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3789356
• LogD (pH = 7.4): 2.4033778
• Log P: 2.4039247
• 摩尔折射率: 93.8714 cm^3
• 极化性: 33.74673 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.93
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4