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

• ChemBase编号: 440218
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H29N7O/c28-19(18-16-27(24-23-18)13-8-17-6-2-1-3-7-17)25-11-5-12-26(15-14-25)20-21-9-4-10-22-20/h4,9-10,16-17H,1-3,5-8,11-15H2
• InChIKey: OIEMCZLXTFLUEF-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-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.736263
• LogD (pH = 7.4): 2.7384186
• Log P: 2.7384462
• 摩尔折射率: 120.2655 cm^3
• 极化性: 40.47546 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -4.74
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5