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

• ChemBase编号: 740517
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(C(C(=O)N2CCC(c3n(ccn3)C)CC2)C)ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C16H23N5O/c1-12-10-18-21(11-12)13(2)16(22)20-7-4-14(5-8-20)15-17-6-9-19(15)3/h6,9-11,13-14H,4-5,7-8H2,1-3H3
• InChIKey: ICZBYVXIACYLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 4-(1-methyl-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): 0.4036709
• LogD (pH = 7.4): 1.0670226
• Log P: 1.0996573
• 摩尔折射率: 96.2851 cm^3
• 极化性: 32.289253 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.06
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3