1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 447096
• 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)CCc2cn(nc2)C)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C20H29N5O/c1-23-14-17(13-22-23)5-6-19(26)24-10-7-18(8-11-24)20-21-9-12-25(20)15-16-3-2-4-16/h9,12-14,16,18H,2-8,10-11,15H2,1H3
• InChIKey: PTSDFNUWBGVMSD-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}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1664958
• LogD (pH = 7.4): 1.8164325
• Log P: 1.8469512
• 摩尔折射率: 113.117 cm^3
• 极化性: 38.91613 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: 1.5
• LOG S: -3.07
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6