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

• ChemBase编号: 483787
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn(nc2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnn(c1)C)Cn1ccnc1C
• InChI: InChI=1S/C19H26N8O/c1-4-27-17(13-26-10-7-20-14(26)2)22-23-18(27)15-5-8-25(9-6-15)19(28)16-11-21-24(3)12-16/h7,10-12,15H,4-6,8-9,13H2,1-3H3
• InChIKey: QDMSKZQKGZGTFK-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-(1-methyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(1-methylpyrazole-4-carbonyl)piperidine
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.385758
• LogD (pH = 7.4): -0.60296476
• Log P: -0.3806621
• 摩尔折射率: 119.1182 cm^3
• 极化性: 39.32766 Å^3
• 极化表面积: 86.66 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: -0.95
• LOG S: -2.49
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5