2-(2-methyl-1H-imidazol-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 501314
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(C(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)C)c(ncc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15(26-13-10-22-16(26)2)21(27)25-11-8-18(9-12-25)20-19(14-23-24-20)17-6-4-3-5-7-17/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: YGMXYNIVXCCQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95373553
• LogD (pH = 7.4): 1.744133
• Log P: 1.9533195
• 摩尔折射率: 106.108 cm^3
• 极化性: 41.476044 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.47
• LOG S: -3.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4