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

• ChemBase编号: 829288
• 分子式: C21H21ClN4O2S2
• 平均质量: 461.00004
• 单一同位素质量: 460.07944561
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1c(c(c(cc1)OC)OC)Cl)C
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CNc1nc(c(s1)c1ccn(n1)Cc1cscc1)C
• InChI: InChI=1S/C21H21ClN4O2S2/c1-13-20(16-6-8-26(25-16)11-14-7-9-29-12-14)30-21(24-13)23-10-15-4-5-17(27-2)19(28-3)18(15)22/h4-9,12H,10-11H2,1-3H3,(H,23,24)
• InChIKey: HDHJXSXRXWYFBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.44713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8952355
• LogD (pH = 7.4): 4.8961573
• Log P: 4.896169
• 摩尔折射率: 133.0389 cm^3
• 极化性: 47.15099 Å^3
• 极化表面积: 61.2 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: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -7.42
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6