N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 537852
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-2-6-14-10-16(22-21-14)18(23)19-11-15-12-24-17(20-15)9-13-7-4-3-5-8-13/h3-5,7-8,10,12H,2,6,9,11H2,1H3,(H,19,23)(H,21,22)
• InChIKey: TUGSRQIXFAXQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.791987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9698157
• LogD (pH = 7.4): 2.9686432
• Log P: 2.9703643
• 摩尔折射率: 95.8788 cm^3
• 极化性: 35.98924 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.93
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7