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

• ChemBase编号: 560364
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(c2nn(cc2)CC2OCCCC2)c(nc(s1)NCc1c(c(OC)ccc1)OC)C
• Canonical SMILES: COc1c(cccc1OC)CNc1nc(c(s1)c1ccn(n1)CC1CCCCO1)C
• InChI: InChI=1S/C22H28N4O3S/c1-15-21(18-10-11-26(25-18)14-17-8-4-5-12-29-17)30-22(24-15)23-13-16-7-6-9-19(27-2)20(16)28-3/h6-7,9-11,17H,4-5,8,12-14H2,1-3H3,(H,23,24)
• InChIKey: VNICHIOYORMZMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6494327
• LogD (pH = 7.4): 3.650355
• Log P: 3.650367
• 摩尔折射率: 129.3714 cm^3
• 极化性: 46.16787 Å^3
• 极化表面积: 70.43 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: 3.69
• LOG S: -6.39
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 6