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

• ChemBase编号: 860640
• 分子式: C21H22N4OS2
• 平均质量: 410.55558
• 单一同位素质量: 410.12350334
• SMILES: c1(c2nn(cc2)CCc2sccc2)c(nc(s1)NCc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CNc1nc(c(s1)c1ccn(n1)CCc1cccs1)C
• InChI: InChI=1S/C21H22N4OS2/c1-15-20(19-9-11-25(24-19)10-8-18-7-4-12-27-18)28-21(23-15)22-14-16-5-3-6-17(13-16)26-2/h3-7,9,11-13H,8,10,14H2,1-2H3,(H,22,23)
• InChIKey: ZXZLXCULMDIPMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.504493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.86996
• LogD (pH = 7.4): 4.8708844
• Log P: 4.8708963
• 摩尔折射率: 126.4204 cm^3
• 极化性: 44.477512 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: -7.49
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7