4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-N-[(2,4,5-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 650440
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: c1(c2nn(cc2)CCCc2nc(ccc2)C)c(nc(s1)NCc1c(cc(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(OC)c(cc1CNc1nc(c(s1)c1ccn(n1)CCCc1cccc(n1)C)C)OC
• InChI: InChI=1S/C26H31N5O3S/c1-17-8-6-9-20(28-17)10-7-12-31-13-11-21(30-31)25-18(2)29-26(35-25)27-16-19-14-23(33-4)24(34-5)15-22(19)32-3/h6,8-9,11,13-15H,7,10,12,16H2,1-5H3,(H,27,29)
• InChIKey: UJXUJIRATPBCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-N-[(2,4,5-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]pyrazol-3-yl}-N-[(2,4,5-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• 别名: 4-methyl-5-{1-[3-(6-methyl-2-pyridinyl)propyl]-1H-pyrazol-3-yl}-N-(2,4,5-trimethoxybenzyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.405245
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0372665
• LogD (pH = 7.4): 3.8416288
• Log P: 3.8748548
• 摩尔折射率: 148.9583 cm^3
• 极化性: 53.578133 Å^3
• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.38
• LOG S: -8.34
• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 8