2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 424088
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1nc(sc1)N1CCCC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H25N5OS/c1-12(2)15-18-6-9-22(15)13(3)16(23)19-10-14-11-24-17(20-14)21-7-4-5-8-21/h6,9,11-13H,4-5,7-8,10H2,1-3H3,(H,19,23)
• InChIKey: CAOOEWTXLUGWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.340196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.62027
• LogD (pH = 7.4): 2.4387183
• Log P: 2.571349
• 摩尔折射率: 95.5907 cm^3
• 极化性: 36.32527 Å^3
• 极化表面积: 63.05 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: 0.38
• LOG S: -2.06
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6