4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 728414
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1c[nH]nc1C(=O)O)N(C)C
• InChI: InChI=1S/C12H20N4O3/c1-15(2)9-3-10(7-17)16(6-9)5-8-4-13-14-11(8)12(18)19/h4,9-10,17H,3,5-7H2,1-2H3,(H,13,14)(H,18,19)/t9-,10+/m1/s1
• InChIKey: PIMLFGVGQOKUCM-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7558079
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1982594
• LogD (pH = 7.4): -3.139347
• Log P: -3.1367674
• 摩尔折射率: 71.7205 cm^3
• 极化性: 27.203693 Å^3
• 极化表面积: 92.69 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: 6
• 质子供体: 3
• Log P: -0.7
• LOG S: -0.56
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5