2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 701588
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCN(CC(=O)N(C)C)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C21H31N5O/c1-17-13-18(2)19(20(14-17)26-10-5-7-22-26)15-24-8-6-9-25(12-11-24)16-21(27)23(3)4/h5,7,10,13-14H,6,8-9,11-12,15-16H2,1-4H3
• InChIKey: VHGATAQBKVXKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• 别名: 2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1487927
• LogD (pH = 7.4): 0.5225856
• Log P: 2.052776
• 摩尔折射率: 111.6605 cm^3
• 极化性: 42.892525 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5