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

• ChemBase编号: 652142
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O2/c1-4-17-14(3)18(21-20-17)19(23)22-11-9-16(10-12-22)24-15-7-5-13(2)6-8-15/h5-8,16H,4,9-12H2,1-3H3,(H,20,21)
• InChIKey: IBSNIWTUPQBDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(4-methylphenoxy)piperidine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-(4-methylphenoxy)piperidine
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylphenoxy)piperidine

理论计算性质

JChem

• Acid pKa: 11.711492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0062697
• LogD (pH = 7.4): 3.0063612
• Log P: 3.0063834
• 摩尔折射率: 95.7797 cm^3
• 极化性: 35.858356 Å^3
• 极化表面积: 58.22 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: 2.44
• LOG S: -3.67
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4