5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}-1-propylazepan-2-one

• ChemBase编号: 502698
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C1CCN(C(=O)CC1)CCC)C)C
• Canonical SMILES: CCCN1CCC(CCC1=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C21H30N4O/c1-4-13-25-14-12-18(10-11-21(25)26)24(3)16(2)19-15-20(23-22-19)17-8-6-5-7-9-17/h5-9,15-16,18H,4,10-14H2,1-3H3,(H,22,23)
• InChIKey: JSQCTWSVNGVMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}-1-propylazepan-2-one
• IUPAC传统名: 5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}-1-propylazepan-2-one
• 别名: 5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}-1-propyl-2-azepanone

理论计算性质

JChem

• Acid pKa: 11.478157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07138668
• LogD (pH = 7.4): 1.8298658
• Log P: 2.9078882
• 摩尔折射率: 106.2673 cm^3
• 极化性: 42.215137 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: 2.93
• LOG S: -3.24
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4