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

• ChemBase编号: 605242
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(n2c(ncc2)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C22H27N5O/c1-15-6-4-5-7-19(15)20-14-24-25-21(20)18-8-11-26(12-9-18)22(28)16(2)27-13-10-23-17(27)3/h4-7,10,13-14,16,18H,8-9,11-12H2,1-3H3,(H,24,25)
• InChIKey: LZTQFNPUJJSVLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4671572
• LogD (pH = 7.4): 2.2575543
• Log P: 2.466741
• 摩尔折射率: 111.1492 cm^3
• 极化性: 43.241356 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: 2.93
• LOG S: -4.45
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4