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

• ChemBase编号: 548925
• 分子式: C23H30N4O4S
• 平均质量: 458.5737
• 单一同位素质量: 458.19877646
• SMILES: c1(c2nn(cc2)CC2OCCCC2)c(nc(s1)NCc1c(c(c(cc1)OC)OC)OC)C
• Canonical SMILES: COc1c(CNc2nc(c(s2)c2ccn(n2)CC2CCCCO2)C)ccc(c1OC)OC
• InChI: InChI=1S/C23H30N4O4S/c1-15-22(18-10-11-27(26-18)14-17-7-5-6-12-31-17)32-23(25-15)24-13-16-8-9-19(28-2)21(30-4)20(16)29-3/h8-11,17H,5-7,12-14H2,1-4H3,(H,24,25)
• InChIKey: ZIKZHSIFDBPXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-[1-(oxan-2-ylmethyl)pyrazol-3-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• 别名: 4-methyl-5-[1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazol-3-yl]-N-(2,3,4-trimethoxybenzyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.4049015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4917614
• LogD (pH = 7.4): 3.492684
• Log P: 3.4926958
• 摩尔折射率: 135.8346 cm^3
• 极化性: 48.697514 Å^3
• 极化表面积: 79.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.81
• 极化表面积: 79.66 Å^2
• 可自由旋转的化学键: 6