1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(naphthalene-2-carbonyl)piperidine

• ChemBase编号: 363624
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc3)cccc4)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-3-20-15(2)21(25-24-20)23(28)26-12-6-9-19(14-26)22(27)18-11-10-16-7-4-5-8-17(16)13-18/h4-5,7-8,10-11,13,19H,3,6,9,12,14H2,1-2H3,(H,24,25)
• InChIKey: RLMDQCREXQRKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(naphthalene-2-carbonyl)piperidine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(naphthalene-2-carbonyl)piperidine
• 别名: {1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 11.709395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.813371
• LogD (pH = 7.4): 3.8134625
• Log P: 3.8134847
• 摩尔折射率: 111.2495 cm^3
• 极化性: 42.824425 Å^3
• 极化表面积: 66.06 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: 3.88
• LOG S: -5.84
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3