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

• ChemBase编号: 606119
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n1(c(nnc1C1CCN(CC1)CCC=C(C)C)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCC=C(C)C)Cn1ccnc1C
• InChI: InChI=1S/C20H32N6/c1-5-26-19(15-25-14-10-21-17(25)4)22-23-20(26)18-8-12-24(13-9-18)11-6-7-16(2)3/h7,10,14,18H,5-6,8-9,11-13,15H2,1-4H3
• InChIKey: JGKIWBYVHCNMKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5319474
• LogD (pH = 7.4): -0.25773335
• Log P: 1.7603164
• 摩尔折射率: 109.1463 cm^3
• 极化性: 40.53434 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.69
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7