1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 619169
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(n2nccc2)CC)CC1)CC1CCC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1nccn1CC1CCC1)n1cccn1
• InChI: InChI=1S/C20H29N5O/c1-2-18(25-11-4-9-22-25)20(26)23-12-7-17(8-13-23)19-21-10-14-24(19)15-16-5-3-6-16/h4,9-11,14,16-18H,2-3,5-8,12-13,15H2,1H3
• InChIKey: NOHUQTGJEJWCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[2-(1H-pyrazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6534476
• LogD (pH = 7.4): 2.3033855
• Log P: 2.3339043
• 摩尔折射率: 112.3109 cm^3
• 极化性: 38.996956 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.76
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6