2-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 668517
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-5-17-21-13(2)18(26-17)19(24)22(3)11-14-10-20-23(12-14)15-7-6-8-16(9-15)25-4/h6-10,12H,5,11H2,1-4H3
• InChIKey: YKQACSPVOJJRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6699603
• LogD (pH = 7.4): 2.6700602
• Log P: 2.6700616
• 摩尔折射率: 103.0189 cm^3
• 极化性: 39.190094 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6