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

• ChemBase编号: 709930
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(C(=O)O)NC(=O)CCCOCc2ccccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCCOCc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c1-12-16(13(2)21-20-12)17(18(23)24)19-15(22)9-6-10-25-11-14-7-4-3-5-8-14/h3-5,7-8,17H,6,9-11H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: IXVFCDGCMDAMHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzyloxy)butanamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [4-(benzyloxy)butanamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: {[4-(benzyloxy)butanoyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7306235
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6487762
• LogD (pH = 7.4): -2.0480034
• Log P: 0.75978816
• 摩尔折射率: 93.7541 cm^3
• 极化性: 35.586464 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.19
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 9