N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

• ChemBase编号: 682843
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: c1(c2nn(cc2)Cc2ccncc2)c(nc(s1)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNc2nc(c(s2)c2ccn(n2)Cc2ccncc2)C)ccc1OC
• InChI: InChI=1S/C22H23N5O2S/c1-15-21(18-8-11-27(26-18)14-16-6-9-23-10-7-16)30-22(25-15)24-13-17-4-5-19(28-2)20(12-17)29-3/h4-12H,13-14H2,1-3H3,(H,24,25)
• InChIKey: LLEFQNIDPXYZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
• 别名: N-(3,4-dimethoxybenzyl)-4-methyl-5-[1-(4-pyridinylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.503909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1120813
• LogD (pH = 7.4): 3.2910047
• Log P: 3.29401
• 摩尔折射率: 128.9714 cm^3
• 极化性: 45.68458 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.27
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6