N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-methyl-5-{1-[2-(thiophen-2-yl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase编号: 702822
• 分子式: C22H22N4O3S2
• 平均质量: 454.56508
• 单一同位素质量: 454.11333258
• SMILES: c1(c2nn(cc2)CCc2sccc2)c(nc(s1)NCc1cc2c(c(c1)OC)OCO2)C
• Canonical SMILES: COc1cc(CNc2sc(c(n2)C)c2ccn(n2)CCc2cccs2)cc2c1OCO2
• InChI: InChI=1S/C22H22N4O3S2/c1-14-21(17-6-8-26(25-17)7-5-16-4-3-9-30-16)31-22(24-14)23-12-15-10-18(27-2)20-19(11-15)28-13-29-20/h3-4,6,8-11H,5,7,12-13H2,1-2H3,(H,23,24)
• InChIKey: WZKDTOHGHXCPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-methyl-5-{1-[2-(thiophen-2-yl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-methyl-5-{1-[2-(thiophen-2-yl)ethyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-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: 14.500745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.493193
• LogD (pH = 7.4): 4.4941177
• Log P: 4.4941297
• 摩尔折射率: 132.1873 cm^3
• 极化性: 46.968 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: 4.56
• LOG S: -7.04
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 7