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

• ChemBase编号: 533375
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c(n(nc1c1ccncc1)CCc1ccccc1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1nc(nn1CCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C22H28N6/c1-26-13-5-14-27(17-16-26)18-21-24-22(20-8-11-23-12-9-20)25-28(21)15-10-19-6-3-2-4-7-19/h2-4,6-9,11-12H,5,10,13-18H2,1H3
• InChIKey: RFKYONXJRMPYDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36788195
• LogD (pH = 7.4): 1.3554559
• Log P: 2.793633
• 摩尔折射率: 135.5425 cm^3
• 极化性: 43.995102 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.54
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6