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

• ChemBase编号: 849228
• 分子式: C21H18N4O2S
• 平均质量: 390.45822
• 单一同位素质量: 390.11504684
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H18N4O2S/c26-19-9-5-4-8-16(19)17-11-18(25-24-17)21(27)22-12-15-13-28-20(23-15)10-14-6-2-1-3-7-14/h1-9,11,13,26H,10,12H2,(H,22,27)(H,24,25)
• InChIKey: BURMVKIDZJDQRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813864
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.422781
• LogD (pH = 7.4): 3.4071243
• Log P: 3.4234
• 摩尔折射率: 108.8045 cm^3
• 极化性: 42.091354 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.16
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6