1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 472987
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: n1(c(nnc1C1CCN(Cc2c(n(nc2)C)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cnn(c1C)C)Cn1cncc1
• InChI: InChI=1S/C18H26N8/c1-14-16(10-20-24(14)3)11-25-7-4-15(5-8-25)18-22-21-17(23(18)2)12-26-9-6-19-13-26/h6,9-10,13,15H,4-5,7-8,11-12H2,1-3H3
• InChIKey: ZYBLOOMIWLIMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)-4-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): -3.2571044
• LogD (pH = 7.4): -1.0212703
• Log P: -0.017569136
• 摩尔折射率: 114.7495 cm^3
• 极化性: 37.896343 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: -0.21
• LOG S: -1.91
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5