3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 437553
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-17-21-19(23-22-17)10-11-20(26)25-14-6-13-24(15-16-25)12-5-9-18-7-3-2-4-8-18/h2-4,7-8H,5-6,9-16H2,1H3,(H,21,22,23)
• InChIKey: RGGINJXMGPAHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(3-phenylpropyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.237998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.819278
• LogD (pH = 7.4): 0.94324493
• Log P: 1.7835178
• 摩尔折射率: 105.3776 cm^3
• 极化性: 39.796597 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.61
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7