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

• ChemBase编号: 734891
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1c([nH]nc1CCc1ccccc1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H25N5/c1-21-10-5-11-22(13-12-21)14-17-18-16(19-20-17)9-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,18,19,20)
• InChIKey: HXLPLOPLSOZUQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.097354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7745848
• LogD (pH = 7.4): 0.88425326
• Log P: 1.4199929
• 摩尔折射率: 91.652 cm^3
• 极化性: 34.59644 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 2.17
• LOG S: -2.23
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5