1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase编号: 412102
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-3-19-17(2)20(23-22-19)21(26)25-14-8-13-24(15-16-25)12-7-11-18-9-5-4-6-10-18/h4-6,9-10H,3,7-8,11-16H2,1-2H3,(H,22,23)
• InChIKey: MFGFMBSAAFDOBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41476053
• LogD (pH = 7.4): 2.179953
• Log P: 3.205533
• 摩尔折射率: 107.6384 cm^3
• 极化性: 40.39444 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: 2.58
• LOG S: -3.99
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6