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

• ChemBase编号: 418046
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2c(onc2C)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1c(C)noc1C)Cn1ccnc1C
• InChI: InChI=1S/C20H29N7O/c1-5-27-19(13-26-11-8-21-16(26)4)22-23-20(27)17-6-9-25(10-7-17)12-18-14(2)24-28-15(18)3/h8,11,17H,5-7,9-10,12-13H2,1-4H3
• InChIKey: DWRKVDFUDBIYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-{4-ethyl-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): -3.1044192
• LogD (pH = 7.4): -0.5480834
• Log P: 0.5303591
• 摩尔折射率: 111.0689 cm^3
• 极化性: 40.6869 Å^3
• 极化表面积: 77.8 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: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.65
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6