N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 770542
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H22N4O2S/c1-4-6-18-21-17(13-26-18)19(24)22(2)11-14-10-20-23(12-14)15-7-5-8-16(9-15)25-3/h5,7-10,12-13H,4,6,11H2,1-3H3
• InChIKey: IIDXPUHOFYNUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2366374
• LogD (pH = 7.4): 3.2366705
• Log P: 3.236671
• 摩尔折射率: 102.8723 cm^3
• 极化性: 39.26835 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7