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

• ChemBase编号: 373212
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2n(ccn2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1nccn1C)Cn1ccnc1C
• InChI: InChI=1S/C18H26N8/c1-14-19-7-10-26(14)13-17-21-22-18(24(17)3)15-5-4-8-25(11-15)12-16-20-6-9-23(16)2/h6-7,9-10,15H,4-5,8,11-13H2,1-3H3
• InChIKey: SCHANDNJVVZEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-{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): -2.9130542
• LogD (pH = 7.4): -0.67593217
• Log P: -0.18764584
• 摩尔折射率: 102.1616 cm^3
• 极化性: 37.904766 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.12
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5