3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 834831
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C3CCCC3)CCC2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1C(=O)N1CCCC(C1)Cn1nnc(c1)C1CCCC1)C
• InChI: InChI=1S/C19H28N6O/c1-13-18(14(2)21-20-13)19(26)24-9-5-6-15(10-24)11-25-12-17(22-23-25)16-7-3-4-8-16/h12,15-16H,3-11H2,1-2H3,(H,20,21)
• InChIKey: MAMCDQVRQWMPDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.406545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0650148
• LogD (pH = 7.4): 2.065669
• Log P: 2.0656817
• 摩尔折射率: 113.0517 cm^3
• 极化性: 37.76957 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.65
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4