N-cyclopropyl-2-ethyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 496279
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N(C1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C15H20N4OS/c1-4-13-17-10(2)14(21-13)15(20)19(11-5-6-11)9-12-16-7-8-18(12)3/h7-8,11H,4-6,9H2,1-3H3
• InChIKey: LMTRQWCFSFJGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-ethyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-4-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N-cyclopropyl-2-ethyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8373535
• LogD (pH = 7.4): 1.3682008
• Log P: 1.3858514
• 摩尔折射率: 82.5837 cm^3
• 极化性: 31.156647 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: 1.25
• LOG S: -2.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5