3-(2-methyl-1H-imidazol-1-yl)-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 406476
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C22H27N5O/c1-16-5-7-18(8-6-16)20-14-24-25-22(20)19-4-3-11-27(15-19)21(28)9-12-26-13-10-23-17(26)2/h5-8,10,13-14,19H,3-4,9,11-12,15H2,1-2H3,(H,24,25)
• InChIKey: ZAPFZFNCDKHHLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1640099
• LogD (pH = 7.4): 1.932831
• Log P: 2.1765463
• 摩尔折射率: 111.2559 cm^3
• 极化性: 43.241253 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.32
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5