2-[(3R,4S)-3-(3-methyl-1H-pyrazole-5-amido)-4-propylpyrrolidin-1-yl]acetic acid

• ChemBase编号: 629052
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1([nH]nc(c1)C)C(=O)N[C@@H]1[C@H](CN(C1)CC(=O)O)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1[nH]nc(c1)C)CC(=O)O
• InChI: InChI=1S/C14H22N4O3/c1-3-4-10-6-18(8-13(19)20)7-12(10)15-14(21)11-5-9(2)16-17-11/h5,10,12H,3-4,6-8H2,1-2H3,(H,15,21)(H,16,17)(H,19,20)/t10-,12-/m0/s1
• InChIKey: ZVBMAXQYGVZUJL-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-methyl-1H-pyrazole-5-amido)-4-propylpyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3R,4S)-3-(5-methyl-2H-pyrazole-3-amido)-4-propylpyrrolidin-1-yl]acetic acid
• 别名: ((3R*,4S*)-3-{[(3-methyl-1H-pyrazol-5-yl)carbonyl]amino}-4-propyl-1-pyrrolidinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.90143436
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5131698
• LogD (pH = 7.4): -2.5229378
• Log P: -2.5132556
• 摩尔折射率: 78.4782 cm^3
• 极化性: 29.689285 Å^3
• 极化表面积: 98.32 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: 0.22
• LOG S: -4.92
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6