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

• ChemBase编号: 335676
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1(C(C(=O)N2CCC(c3n(ccn3)C(C)C)CC2)C)ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCC(CC1)c1nccn1C(C)C)C
• InChI: InChI=1S/C18H27N5O/c1-13(2)22-10-7-19-17(22)16-5-8-21(9-6-16)18(24)15(4)23-12-14(3)11-20-23/h7,10-13,15-16H,5-6,8-9H2,1-4H3
• InChIKey: DNTRWLSBOYJLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 4-(1-isopropyl-1H-imidazol-2-yl)-1-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2040122
• LogD (pH = 7.4): 1.8439738
• Log P: 1.8730403
• 摩尔折射率: 105.4525 cm^3
• 极化性: 35.96601 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.01
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4