[(5-phenyl-1H-pyrazol-3-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 527131
• 分子式: C21H22N6OS
• 平均质量: 406.50398
• 单一同位素质量: 406.15758035
• SMILES: c1(nc2n(c1CNCc1n[nH]c(c1)c1ccccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1n[nH]c(c1)c1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C21H22N6OS/c28-20(26-8-4-5-9-26)19-18(27-10-11-29-21(27)23-19)14-22-13-16-12-17(25-24-16)15-6-2-1-3-7-15/h1-3,6-7,10-12,22H,4-5,8-9,13-14H2,(H,24,25)
• InChIKey: UOQUOLBCFRAFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-phenyl-1H-pyrazol-3-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [(5-phenyl-1H-pyrazol-3-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-(5-phenyl-1H-pyrazol-3-yl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.521948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83374006
• LogD (pH = 7.4): 1.9627254
• Log P: 2.0385964
• 摩尔折射率: 125.4702 cm^3
• 极化性: 43.993465 Å^3
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -5.24
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 6