1-cyclopentyl-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane

• ChemBase编号: 861375
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(26-14-7-13-25(16-17-26)20-11-4-5-12-20)21-18-27(24-23-21)15-6-10-19-8-2-1-3-9-19/h1-3,8-9,18,20H,4-7,10-17H2
• InChIKey: ARDNHSJTPVZVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• 别名: 1-cyclopentyl-4-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44943738
• LogD (pH = 7.4): 2.1741345
• Log P: 3.423557
• 摩尔折射率: 123.1155 cm^3
• 极化性: 42.549114 Å^3
• 极化表面积: 54.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.0
• 极化表面积: 54.26 Å^2