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

• ChemBase编号: 624702
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)CCC)Cn1c(ncc1)C)CC
• Canonical SMILES: CCCN1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C17H28N6/c1-4-9-21-10-6-15(7-11-21)17-20-19-16(23(17)5-2)13-22-12-8-18-14(22)3/h8,12,15H,4-7,9-11,13H2,1-3H3
• InChIKey: VMXPGRHJVGBFIK-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-propylpiperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-propylpiperidine
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.250331
• LogD (pH = 7.4): -0.9095636
• Log P: 0.9897394
• 摩尔折射率: 94.5457 cm^3
• 极化性: 35.25002 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.89
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6