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

• ChemBase编号: 591307
• 分子式: C21H22N4OS2
• 平均质量: 410.55558
• 单一同位素质量: 410.12350334
• SMILES: c1(c2nn(cc2)CCc2ccc(cc2)OC)c(nc(s1)NCc1cscc1)C
• Canonical SMILES: COc1ccc(cc1)CCn1ccc(n1)c1sc(nc1C)NCc1cscc1
• InChI: InChI=1S/C21H22N4OS2/c1-15-20(28-21(23-15)22-13-17-9-12-27-14-17)19-8-11-25(24-19)10-7-16-3-5-18(26-2)6-4-16/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,22,23)
• InChIKey: SMJFTIPNLNBPDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.73752
• LogD (pH = 7.4): 4.738445
• Log P: 4.7384567
• 摩尔折射率: 126.5259 cm^3
• 极化性: 44.47922 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -7.5
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7