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

• ChemBase编号: 832043
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)CC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N8/c1-4-26-11-8-21-17(26)13-25-9-5-16(6-10-25)19-23-22-18(24(19)3)14-27-12-7-20-15(27)2/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3
• InChIKey: KMHSWKHRRBWTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): -2.542063
• LogD (pH = 7.4): -0.40034243
• Log P: 0.013254663
• 摩尔折射率: 107.0642 cm^3
• 极化性: 39.74308 Å^3
• 极化表面积: 69.59 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: 0
• Log P: 0.36
• LOG S: -1.19
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6