N-cyclopropyl-2-methyl-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 599558
• 分子式: C12H13N3OS2
• 平均质量: 279.38112
• 单一同位素质量: 279.05000405
• SMILES: c1(C(=O)N(C2CC2)Cc2scnc2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(C1CC1)Cc1cncs1
• InChI: InChI=1S/C12H13N3OS2/c1-8-14-11(6-17-8)12(16)15(9-2-3-9)5-10-4-13-7-18-10/h4,6-7,9H,2-3,5H2,1H3
• InChIKey: MGAFLZFNMGHHTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methyl-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-methyl-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-cyclopropyl-2-methyl-N-(1,3-thiazol-5-ylmethyl)-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): 1.4201418
• LogD (pH = 7.4): 1.420215
• Log P: 1.420216
• 摩尔折射率: 71.0232 cm^3
• 极化性: 26.809536 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.85
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4