1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 837499
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-4-10-24-17(3)18(15-21-24)20(25)23-12-7-11-22(13-14-23)19-9-6-5-8-16(19)2/h5-6,8-9,15H,4,7,10-14H2,1-3H3
• InChIKey: UTFLKNLNCSJYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9628727
• LogD (pH = 7.4): 3.0877616
• Log P: 3.0896108
• 摩尔折射率: 114.7107 cm^3
• 极化性: 38.15906 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: 2
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4