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

• ChemBase编号: 700494
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2nc(c[nH]2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1[nH]cc(n1)C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N8/c1-4-27-18(13-26-10-7-20-15(26)3)23-24-19(27)16-5-8-25(9-6-16)12-17-21-11-14(2)22-17/h7,10-11,16H,4-6,8-9,12-13H2,1-3H3,(H,21,22)
• InChIKey: RSOJYOYJLZODBK-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-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.37

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.010602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5829582
• LogD (pH = 7.4): -0.45361352
• Log P: -0.079051234
• 摩尔折射率: 106.759 cm^3
• 极化性: 39.74795 Å^3
• 极化表面积: 80.45 Å^2