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

• ChemBase编号: 661675
• 分子式: C18H27N9
• 平均质量: 369.46728
• 单一同位素质量: 369.23894191
• SMILES: c1(c2n(C(c3ncnn3C)CC(C)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: CC(CC(n1ccnc1c1nnn(c1)C1CCNCC1)c1ncnn1C)C
• InChI: InChI=1S/C18H27N9/c1-13(2)10-16(18-21-12-22-25(18)3)26-9-8-20-17(26)15-11-27(24-23-15)14-4-6-19-7-5-14/h8-9,11-14,16,19H,4-7,10H2,1-3H3
• InChIKey: WKTCSEYCSRJOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 4-(4-{1-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• 别名: 4-(4-{1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7373616
• LogD (pH = 7.4): -1.0674803
• Log P: 1.5416692
• 摩尔折射率: 136.2405 cm^3
• 极化性: 39.69782 Å^3
• 极化表面积: 91.27 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: 1
• Log P: 0.17
• LOG S: -2.34
• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 6