1-(3-methyl-1H-pyrazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 538373
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H20N6OS/c1-12-7-15(21-20-12)17(24)23-5-2-3-13(8-23)16-18-4-6-22(16)9-14-10-25-11-19-14/h4,6-7,10-11,13H,2-3,5,8-9H2,1H3,(H,20,21)
• InChIKey: AKDOLTSIJPLAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1H-pyrazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-methyl-2H-pyrazole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• Acid pKa: 9.847244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10417318
• LogD (pH = 7.4): 0.7180694
• Log P: 0.7454117
• 摩尔折射率: 96.3194 cm^3
• 极化性: 35.80771 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.23
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4