(3S,4S)-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 554920
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: [C@@H]1([C@@H](CN(C1)CCc1cn(nc1)C)c1ncccc1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CCN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C16H20N4O2/c1-19-9-12(8-18-19)5-7-20-10-13(14(11-20)16(21)22)15-4-2-3-6-17-15/h2-4,6,8-9,13-14H,5,7,10-11H2,1H3,(H,21,22)/t13-,14-/m1/s1
• InChIKey: XNZDJRKZBAJBOU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.164239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8277555
• LogD (pH = 7.4): -1.829578
• Log P: -1.8266485
• 摩尔折射率: 93.8208 cm^3
• 极化性: 31.724615 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.13
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5