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

• ChemBase编号: 733363
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CC2CCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC1CCC1)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6/c1-14-19-8-10-24(14)13-17-20-21-18(22(17)2)16-7-4-9-23(12-16)11-15-5-3-6-15/h8,10,15-16H,3-7,9,11-13H2,1-2H3
• InChIKey: GZMLRTGXBMSVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(cyclobutylmethyl)-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(cyclobutylmethyl)-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): -3.227912
• LogD (pH = 7.4): -1.0872463
• Log P: 1.1346545
• 摩尔折射率: 96.9135 cm^3
• 极化性: 36.363556 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.9
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5