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

• ChemBase编号: 742625
• 分子式: C22H20N6S2
• 平均质量: 432.5644
• 单一同位素质量: 432.11908667
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1cn(nc1)c1ccccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1cscc1)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H20N6S2/c1-16-21(20-7-9-27(26-20)13-17-8-10-29-15-17)30-22(25-16)23-11-18-12-24-28(14-18)19-5-3-2-4-6-19/h2-10,12,14-15H,11,13H2,1H3,(H,23,25)
• InChIKey: YOQMGHZNACGILF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -8.3
• 极化表面积: 60.56 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.396262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6923213
• LogD (pH = 7.4): 4.693273
• Log P: 4.6932855
• 摩尔折射率: 133.6694 cm^3
• 极化性: 47.271423 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 7