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

• ChemBase编号: 854894
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H20N6OS/c1-12-8-15(21-20-12)17(24)22-5-2-13(3-6-22)16-18-4-7-23(16)9-14-10-25-11-19-14/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,20,21)
• InChIKey: HJOYKEZFWNQQCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06573861
• LogD (pH = 7.4): 0.5606008
• Log P: 0.58950424
• 摩尔折射率: 96.4734 cm^3
• 极化性: 35.807796 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: -1.06
• LOG S: -2.2
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4