1-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 643543
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C20H28N4O2/c1-15-5-6-16(2)18(11-15)20-17(12-21-22-20)13-23-7-4-8-24(10-9-23)19(25)14-26-3/h5-6,11-12H,4,7-10,13-14H2,1-3H3,(H,21,22)
• InChIKey: WGJKGANJTFWZGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Log P: 2.2385972
• 摩尔折射率: 104.7748 cm^3
• 极化性: 40.88713 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.486635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.030851893
• LogD (pH = 7.4): 1.6981746

Provided by Chembridge

• Log P: 2.11
• LOG S: -3.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1