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

• ChemBase编号: 684067
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C21H26N6O/c1-17-7-2-3-8-18(17)15-26-16-20(23-24-26)21(28)27-13-5-4-9-19(27)10-14-25-12-6-11-22-25/h2-3,6-8,11-12,16,19H,4-5,9-10,13-15H2,1H3
• InChIKey: LQNKTEZZDVHVRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.1416411
• 摩尔折射率: 131.142 cm^3
• 极化性: 40.789944 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.141505
• LogD (pH = 7.4): 3.1416395

Provided by Chembridge

• Log P: 2.33
• LOG S: -4.46
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0