5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[1-(thiophen-2-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 787895
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H23N5OS/c1-4-14(16-6-5-9-25-16)20-18(24)15-10-13(21-22-15)11-23-8-7-19-17(23)12(2)3/h5-10,12,14H,4,11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: KCWXSRFNYUQJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[1-(thiophen-2-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-[1-(thiophen-2-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-[1-(2-thienyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.606731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4686358
• LogD (pH = 7.4): 3.2667484
• Log P: 3.3022876
• 摩尔折射率: 99.7775 cm^3
• 极化性: 37.38227 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -5.77
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5