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

• ChemBase编号: 498787
• 分子式: C22H19N5S3
• 平均质量: 449.61476
• 单一同位素质量: 449.08025863
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1sc(nc1)c1ccccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1cscc1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H19N5S3/c1-15-20(19-7-9-27(26-19)13-16-8-10-28-14-16)30-22(25-15)24-12-18-11-23-21(29-18)17-5-3-2-4-6-17/h2-11,14H,12-13H2,1H3,(H,24,25)
• InChIKey: SIMUODZQJRUJAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.087597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4223166
• LogD (pH = 7.4): 5.4234548
• Log P: 5.4234695
• 摩尔折射率: 145.4018 cm^3
• 极化性: 48.245506 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -8.52
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7