5-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 673766
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2ncc(nc2)O)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H23N5O2/c24-16-10-20-15(9-21-16)18(25)23-7-2-5-14(12-23)17-19-6-8-22(17)11-13-3-1-4-13/h6,8-10,13-14H,1-5,7,11-12H2,(H,21,24)
• InChIKey: RUQRFFVRMJRRRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.695798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72499794
• LogD (pH = 7.4): 1.3607181
• Log P: 1.3916622
• 摩尔折射率: 93.0158 cm^3
• 极化性: 35.30594 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.15
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4