(3S,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 489027
• 分子式: C13H18ClN3O2
• 平均质量: 283.75392
• 单一同位素质量: 283.10875451
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H18ClN3O2/c1-7-12(14)11(16-15-7)6-17-4-9(8-2-3-8)10(5-17)13(18)19/h8-10H,2-6H2,1H3,(H,15,16)(H,18,19)/t9-,10+/m0/s1
• InChIKey: TYMVIVCWXXLBND-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -4.85
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.431191
• LogD (pH = 7.4): -1.4973071
• Log P: -1.4321686
• 摩尔折射率: 73.0078 cm^3
• 极化性: 28.022526 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1451557
• 质子受体: 4