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

• ChemBase编号: 610795
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(CCC1)CCCc1ccccc1)C
• Canonical SMILES: Cc1nc(n(n1)CC(C(=O)N1CCCN(CC1)CCCc1ccccc1)C)C
• InChI: InChI=1S/C22H33N5O/c1-18(17-27-20(3)23-19(2)24-27)22(28)26-14-8-13-25(15-16-26)12-7-11-21-9-5-4-6-10-21/h4-6,9-10,18H,7-8,11-17H2,1-3H3
• InChIKey: COABUHVPEWTYQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27266684
• LogD (pH = 7.4): 1.5066874
• Log P: 2.6448185
• 摩尔折射率: 125.0588 cm^3
• 极化性: 43.401688 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.6
• LOG S: -4.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7