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

• ChemBase编号: 502120
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C1CCN(C(=O)CC1)Cc1c(Cl)cccc1)C)C
• Canonical SMILES: O=C1CCC(CCN1Cc1ccccc1Cl)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C25H29ClN4O/c1-18(23-16-24(28-27-23)19-8-4-3-5-9-19)29(2)21-12-13-25(31)30(15-14-21)17-20-10-6-7-11-22(20)26/h3-11,16,18,21H,12-15,17H2,1-2H3,(H,27,28)
• InChIKey: QZPVXHSWRFPXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}azepan-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}azepan-2-one
• 别名: 1-(2-chlorobenzyl)-5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}-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): 1.5205812
• LogD (pH = 7.4): 3.2790616
• Log P: 4.3570757
• 摩尔折射率: 126.4121 cm^3
• 极化性: 49.97112 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: 4.03
• LOG S: -4.46
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6