3-(4-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 727151
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C14H22N4O3/c1-2-15-14(21)12-3-5-17(10-12)8-11-7-16-18(9-11)6-4-13(19)20/h7,9,12H,2-6,8,10H2,1H3,(H,15,21)(H,19,20)
• InChIKey: SXZFROIKVCRNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-[4-({3-[(ethylamino)carbonyl]pyrrolidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.70076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1172483
• LogD (pH = 7.4): -3.142942
• Log P: -3.114276
• 摩尔折射率: 89.3825 cm^3
• 极化性: 29.962244 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.74
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7