N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 346281
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H16N4OS2/c1-19-7-6-17-14(19)9-20(11-4-5-11)16(21)12-10-23-15(18-12)13-3-2-8-22-13/h2-3,6-8,10-11H,4-5,9H2,1H3
• InChIKey: CIEUGERRDXPSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.937786
• LogD (pH = 7.4): 2.4685605
• Log P: 2.4862099
• 摩尔折射率: 100.76 cm^3
• 极化性: 34.74549 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5