1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase编号: 737859
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-2-19-18(16-21-22-19)20(25)24-13-7-12-23(14-15-24)11-6-10-17-8-4-3-5-9-17/h3-5,8-9,16H,2,6-7,10-15H2,1H3,(H,21,22)
• InChIKey: PNFSXVCLULMXNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.526799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.02058224
• LogD (pH = 7.4): 1.7898937
• Log P: 2.7721105
• 摩尔折射率: 102.7197 cm^3
• 极化性: 38.627533 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.02
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6