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

• ChemBase编号: 630458
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H28N6/c1-14-19-9-12-24(14)13-17-20-21-18(22(17)2)15-7-10-23(11-8-15)16-5-3-4-6-16/h9,12,15-16H,3-8,10-11,13H2,1-2H3
• InChIKey: DDQTXERJTSWRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-cyclopentyl-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-cyclopentyl-4-{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): -3.2772176
• LogD (pH = 7.4): -1.1961986
• Log P: 1.108303
• 摩尔折射率: 96.9377 cm^3
• 极化性: 36.363846 Å^3
• 极化表面积: 51.77 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: 1.53
• LOG S: -1.89
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4