1-{1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 535367
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: Clc1ccc(cc1)c1[nH]nc(c1C)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H25ClN4O/c1-13-5-3-4-10-25(13)17-11-24(12-17)20(26)19-14(2)18(22-23-19)15-6-8-16(21)9-7-15/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,22,23)
• InChIKey: ONSWAHBUYSUHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 1-(1-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-3-azetidinyl)-2-methylpiperidine

理论计算性质

JChem

• Acid pKa: 11.587492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6914697
• LogD (pH = 7.4): 3.3801403
• Log P: 3.819793
• 摩尔折射率: 105.386 cm^3
• 极化性: 41.185078 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.15
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3