5-{cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}-1-(3-methylbutyl)azepan-2-one

• ChemBase编号: 553554
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)C1CCN(C(=O)CC1)CCC(C)C
• Canonical SMILES: CC(CCN1CCC(CCC1=O)N(C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H36N4O/c1-15(2)10-12-24-13-11-19(8-9-21(24)26)25(18-6-7-18)14-20-16(3)22-23(5)17(20)4/h15,18-19H,6-14H2,1-5H3
• InChIKey: XZPQYLISSXWCFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}-1-(3-methylbutyl)azepan-2-one
• IUPAC传统名: 5-{cyclopropyl[(trimethylpyrazol-4-yl)methyl]amino}-1-(3-methylbutyl)azepan-2-one
• 别名: 5-{cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1-(3-methylbutyl)-2-azepanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.87977135
• LogD (pH = 7.4): 0.6935676
• Log P: 2.3421855
• 摩尔折射率: 118.5999 cm^3
• 极化性: 41.318707 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6