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

• ChemBase编号: 537725
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: c1(c2n(Cc3n(cnc3)CC(C)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: CC(Cn1cncc1Cn1ccnc1c1nnn(c1)C1CCNCC1)C
• InChI: InChI=1S/C18H26N8/c1-14(2)10-25-13-20-9-16(25)11-24-8-7-21-18(24)17-12-26(23-22-17)15-3-5-19-6-4-15/h7-9,12-15,19H,3-6,10-11H2,1-2H3
• InChIKey: ZXJPZKXLYNMLPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6463854
• LogD (pH = 7.4): -1.5169468
• Log P: 1.1737983
• 摩尔折射率: 122.1417 cm^3
• 极化性: 38.73741 Å^3
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -1.97
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 6