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

• ChemBase编号: 657565
• 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)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C15H20N4OS/c1-3-4-14-17-12(10-21-14)15(20)19(11-5-6-11)9-13-16-7-8-18(13)2/h7-8,10-11H,3-6,9H2,1-2H3
• InChIKey: UYHZKEWNZYYUNR-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-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propyl-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): 1.4040347
• LogD (pH = 7.4): 1.9348115
• Log P: 1.9524608
• 摩尔折射率: 82.4371 cm^3
• 极化性: 31.233438 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6