1-cyclobutanecarbonyl-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

• ChemBase编号: 830292
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(ncc(c1)CN1CCN(C(=O)C2CCC2)CCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N4O/c1-17-5-2-8-20(13-17)25-16-18(14-22-25)15-23-9-4-10-24(12-11-23)21(26)19-6-3-7-19/h2,5,8,13-14,16,19H,3-4,6-7,9-12,15H2,1H3
• InChIKey: OLKKGLOSKMMNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-(cyclobutylcarbonyl)-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.123751
• LogD (pH = 7.4): 2.6405125
• Log P: 2.872221
• 摩尔折射率: 105.1905 cm^3
• 极化性: 40.711998 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4