5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 574165
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncc(nc2)O)CC1)CC1CC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H21N5O2/c23-15-10-19-14(9-20-15)17(24)21-6-3-13(4-7-21)16-18-5-8-22(16)11-12-1-2-12/h5,8-10,12-13H,1-4,6-7,11H2,(H,20,23)
• InChIKey: LABBCOSAPHSUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• 别名: 5-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.696339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11080685
• LogD (pH = 7.4): 0.7585105
• Log P: 0.79118615
• 摩尔折射率: 88.5688 cm^3
• 极化性: 33.472416 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: -0.43
• LOG S: -2.53
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4