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

• ChemBase编号: 772468
• 分子式: C22H24N4O3S2
• 平均质量: 456.58096
• 单一同位素质量: 456.12898265
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1c(c(c(cc1)OC)OC)OC)C
• Canonical SMILES: COc1c(CNc2nc(c(s2)c2ccn(n2)Cc2cscc2)C)ccc(c1OC)OC
• InChI: InChI=1S/C22H24N4O3S2/c1-14-21(17-7-9-26(25-17)12-15-8-10-30-13-15)31-22(24-14)23-11-16-5-6-18(27-2)20(29-4)19(16)28-3/h5-10,13H,11-12H2,1-4H3,(H,23,24)
• InChIKey: MRPDFNFJVUHYPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.404601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.13352
• LogD (pH = 7.4): 4.1344414
• Log P: 4.1344533
• 摩尔折射率: 134.6973 cm^3
• 极化性: 47.766495 Å^3
• 极化表面积: 70.43 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: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -7.11
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 6