1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 496462
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C20H28N4O/c1-5-24-17(4)19(16(3)21-24)20(25)23-12-8-11-22(13-14-23)18-10-7-6-9-15(18)2/h6-7,9-10H,5,8,11-14H2,1-4H3
• InChIKey: FDFKIJPLPVHLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.571309
• LogD (pH = 7.4): 2.6966043
• Log P: 2.6984587
• 摩尔折射率: 114.7782 cm^3
• 极化性: 38.07884 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3