1-(3-phenylpropyl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 558750
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-17(2)19-16-20(23-22-19)21(26)25-13-7-12-24(14-15-25)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,16-17H,6-7,10-15H2,1-2H3,(H,22,23)
• InChIKey: WGHUFQIPWRXBDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.739694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47267255
• LogD (pH = 7.4): 2.2390227
• Log P: 3.0742474
• 摩尔折射率: 107.1717 cm^3
• 极化性: 40.471844 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: 2.47
• LOG S: -3.89
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6