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

• ChemBase编号: 789313
• 分子式: C23H22N6OS2
• 平均质量: 462.59038
• 单一同位素质量: 462.12965135
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1c(n[nH]c1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNc1nc(c(s1)c1ccn(n1)Cc1cscc1)C
• InChI: InChI=1S/C23H22N6OS2/c1-15-22(20-7-9-29(28-20)13-16-8-10-31-14-16)32-23(26-15)24-11-18-12-25-27-21(18)17-3-5-19(30-2)6-4-17/h3-10,12,14H,11,13H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: RSTYKRJUQBANRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.14175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.785992
• LogD (pH = 7.4): 4.7870417
• Log P: 4.7870555
• 摩尔折射率: 140.2225 cm^3
• 极化性: 50.463795 Å^3
• 极化表面积: 80.65 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: 2
• Log P: 4.41
• LOG S: -7.41
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 7