2-[4-(azepan-1-yl)-4-oxobutanamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 373096
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(C(C(=O)O)NC(=O)CCC(=O)N2CCCCCC2)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H26N4O4/c1-11-15(12(2)20-19-11)16(17(24)25)18-13(22)7-8-14(23)21-9-5-3-4-6-10-21/h16H,3-10H2,1-2H3,(H,18,22)(H,19,20)(H,24,25)
• InChIKey: NOCLYQZYAJSXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(azepan-1-yl)-4-oxobutanamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [4-(azepan-1-yl)-4-oxobutanamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: [(4-azepan-1-yl-4-oxobutanoyl)amino](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6749094
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0535834
• LogD (pH = 7.4): -3.3906825
• Log P: -0.5806686
• 摩尔折射率: 92.4856 cm^3
• 极化性: 35.049484 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.3
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 6