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

• ChemBase编号: 735833
• 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)NCc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1cscc1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H20N6S2/c1-15-21(19-7-9-28(27-19)13-16-8-10-29-14-16)30-22(25-15)23-11-18-12-24-26-20(18)17-5-3-2-4-6-17/h2-10,12,14H,11,13H2,1H3,(H,23,25)(H,24,26)
• InChIKey: JCOFKIUFVNIQJL-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 14.119447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9436803
• LogD (pH = 7.4): 4.944713
• Log P: 4.9447265
• 摩尔折射率: 133.7593 cm^3
• 极化性: 47.955708 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.37
• LOG S: -7.45
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7