5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 461360
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncc(nc2)O)CC1)Cc1ncsc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H18N6O2S/c24-15-8-19-14(7-20-15)17(25)22-4-1-12(2-5-22)16-18-3-6-23(16)9-13-10-26-11-21-13/h3,6-8,10-12H,1-2,4-5,9H2,(H,20,24)
• InChIKey: LWPNRKXYNSBODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• 别名: 5-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.69632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17973976
• LogD (pH = 7.4): 0.44579542
• Log P: 0.47534665
• 摩尔折射率: 95.9256 cm^3
• 极化性: 36.098614 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -1.33
• LOG S: -2.08
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4