4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}benzamide

• ChemBase编号: 690730
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2n3c(=NCC3)sc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCc1csc2=NCCn12
• InChI: InChI=1S/C19H21N5OS/c1-13-9-14(2)24(22-13)11-15-3-5-16(6-4-15)18(25)21-10-17-12-26-19-20-7-8-23(17)19/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,21,25)
• InChIKey: PSYZTEBCYHBJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}benzamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

Provided by Chembridge

• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 117.6028 cm^3
• 极化性: 39.15177 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.049367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0397819
• LogD (pH = 7.4): 1.5805637
• Log P: 1.5945314