4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 659049
• 分子式: C24H33N5O3S
• 平均质量: 471.61552
• 单一同位素质量: 471.23041094
• SMILES: c1(c2nn(cc2)CC2CN(CCC2)C)c(nc(s1)NCc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(CNc2nc(c(s2)c2ccn(n2)CC2CCCN(C2)C)C)cc(c1OC)OC
• InChI: InChI=1S/C24H33N5O3S/c1-16-23(19-8-10-29(27-19)15-17-7-6-9-28(2)14-17)33-24(26-16)25-13-18-11-20(30-3)22(32-5)21(12-18)31-4/h8,10-12,17H,6-7,9,13-15H2,1-5H3,(H,25,26)
• InChIKey: PYSSBBIKQDGGIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5007515
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.21635199
• LogD (pH = 7.4): 1.1022099
• Log P: 3.1585016
• 摩尔折射率: 143.1492 cm^3
• 极化性: 51.361145 Å^3
• 极化表面积: 73.67 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: 3.06
• LOG S: -5.74
• 极化表面积: 73.67 Å^2
• 可自由旋转的化学键: 6