2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 534621
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c(n[nH]c1)c1sccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C17H21N5OS/c1-11(2)16-18-6-7-22(16)12(3)17(23)19-9-13-10-20-21-15(13)14-5-4-8-24-14/h4-8,10-12H,9H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: BFJKNDPNNINDAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.865831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7966763
• LogD (pH = 7.4): 2.614775
• Log P: 2.7474005
• 摩尔折射率: 94.8031 cm^3
• 极化性: 37.17672 Å^3

Provided by Chembridge

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.15