1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 414942
• 分子式: C20H23ClN6O
• 平均质量: 398.88922
• 单一同位素质量: 398.16218707
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN6O/c21-18-8-2-1-6-16(18)14-26-15-19(23-24-26)20(28)27-12-4-3-7-17(27)9-13-25-11-5-10-22-25/h1-2,5-6,8,10-11,15,17H,3-4,7,9,12-14H2
• InChIKey: NOYJMIAPMKNBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2321281
• LogD (pH = 7.4): 3.2322628
• Log P: 3.2322645
• 摩尔折射率: 130.9056 cm^3
• 极化性: 40.92185 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.61
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6