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

• ChemBase编号: 724647
• 分子式: C20H30N8
• 平均质量: 382.5058
• 单一同位素质量: 382.259343
• SMILES: c1(n(c(nn1)C1CCN(Cc2n(cnc2)CC(C)C)CC1)C)Cn1nccc1
• Canonical SMILES: CC(Cn1cncc1CN1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C20H30N8/c1-16(2)12-27-15-21-11-18(27)13-26-9-5-17(6-10-26)20-24-23-19(25(20)3)14-28-8-4-7-22-28/h4,7-8,11,15-17H,5-6,9-10,12-14H2,1-3H3
• InChIKey: YWKSFYBEKPSLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidine
• 别名: 1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.168292
• LogD (pH = 7.4): 0.41679776
• Log P: 0.94717383
• 摩尔折射率: 123.2215 cm^3
• 极化性: 41.651627 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.61
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7