N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 663408
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H20N4OS/c1-14-22-16(15-5-3-2-4-6-15)17(25-14)18(24)21-11-19(7-8-19)12-23-10-9-20-13-23/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,21,24)
• InChIKey: DHRJADDMCFSOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.254647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.937416
• LogD (pH = 7.4): 2.4016798
• Log P: 2.4697707
• 摩尔折射率: 97.9935 cm^3
• 极化性: 38.547104 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.79
• LOG S: -4.16
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6