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

• ChemBase编号: 528851
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(C2CN(C(=O)C(C)C)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1cccc2c1cccc2)C(C)C
• InChI: InChI=1S/C22H25N3O/c1-15(2)22(26)25-12-6-9-17(14-25)21-20(13-23-24-21)19-11-5-8-16-7-3-4-10-18(16)19/h3-5,7-8,10-11,13,15,17H,6,9,12,14H2,1-2H3,(H,23,24)
• InChIKey: MCILGKIXFGOKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.821045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7562008
• LogD (pH = 7.4): 3.7562644
• Log P: 3.7562654
• 摩尔折射率: 105.3758 cm^3
• 极化性: 42.750847 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.06
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2