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

• ChemBase编号: 473694
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H35N5O/c27-21(25-13-6-12-24(15-16-25)19-9-4-5-10-19)20-17-26(23-22-20)14-11-18-7-2-1-3-8-18/h17-19H,1-16H2
• InChIKey: PHRSFQOTXLTNGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4726323
• LogD (pH = 7.4): 2.1973295
• Log P: 3.446752
• 摩尔折射率: 119.5699 cm^3
• 极化性: 41.512383 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.88
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5