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

• ChemBase编号: 634918
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CC(Cn2cncc2)CCC1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)CN1CCCC(C1)Cn1ccnc1
• InChI: InChI=1S/C18H25N7/c1-15-8-18(16(2)25(15)24-13-20-21-14-24)11-22-6-3-4-17(9-22)10-23-7-5-19-12-23/h5,7-8,12-14,17H,3-4,6,9-11H2,1-2H3
• InChIKey: VERGABDVEWJIMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7574012
• LogD (pH = 7.4): -1.9178799
• Log P: -0.1921882
• 摩尔折射率: 104.201 cm^3
• 极化性: 37.087517 Å^3
• 极化表面积: 56.7 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.05
• 极化表面积: 56.7 Å^2
• 可自由旋转的化学键: 5