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

• ChemBase编号: 665271
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H22N4O2S/c1-4-5-18-21-12(2)17(26-18)11-20-19(24)16-10-15(22-23-16)13-6-8-14(25-3)9-7-13/h6-10H,4-5,11H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: RYTQDUYFACWUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.06113
• LogD (pH = 7.4): 3.0586612
• Log P: 3.0623965
• 摩尔折射率: 102.6906 cm^3
• 极化性: 39.848648 Å^3
• 极化表面积: 79.9 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: 2.64
• LOG S: -4.16
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7