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

• ChemBase编号: 843970
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCN(Cc2ccncc2)CCC1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H27N7/c1-17-12-20(18(2)27(17)26-15-22-23-16-26)14-25-9-3-8-24(10-11-25)13-19-4-6-21-7-5-19/h4-7,12,15-16H,3,8-11,13-14H2,1-2H3
• InChIKey: LRTGBJNLBPSVGI-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}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4792635
• LogD (pH = 7.4): -1.7687932
• Log P: -0.1955542
• 摩尔折射率: 113.4805 cm^3
• 极化性: 40.977856 Å^3
• 极化表面积: 55.01 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: 1.23
• LOG S: -0.61
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5