1-cyclopentanecarbonyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 751706
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)C2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C)C1CCCC1
• InChI: InChI=1S/C19H28N6O/c1-14-20-9-11-24(14)13-17-21-22-18(23(17)2)16-8-5-10-25(12-16)19(26)15-6-3-4-7-15/h9,11,15-16H,3-8,10,12-13H2,1-2H3
• InChIKey: WMXJLMHEQDEJDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(cyclopentylcarbonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19975
• LogD (pH = 7.4): 0.5830335
• Log P: 0.8053365
• 摩尔折射率: 101.2429 cm^3
• 极化性: 37.98227 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.98
• LOG S: -2.64
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4