N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 607826
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CN1C(=O)CCCCC1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CN1CCCCCC1=O)C)CC
• InChI: InChI=1S/C17H28N4O2/c1-4-14(5-2)21-15(11-13(3)19-21)18-16(22)12-20-10-8-6-7-9-17(20)23/h11,14H,4-10,12H2,1-3H3,(H,18,22)
• InChIKey: LZTGQTVFARPGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(2-oxoazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.132481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.911851
• LogD (pH = 7.4): 1.9124302
• Log P: 1.9124383
• 摩尔折射率: 101.6821 cm^3
• 极化性: 34.450386 Å^3
• 极化表面积: 67.23 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: 2.74
• LOG S: -3.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6