(3S,4S)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 560730
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(n(nc1C)CCO)C)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: OCCn1nc(c(c1C)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H25N3O3/c1-10-13(11(2)19(17-10)5-6-20)7-18-8-14(12-3-4-12)15(9-18)16(21)22/h12,14-15,20H,3-9H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: XTIMARHDMDOUQL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4202487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3329482
• LogD (pH = 7.4): -2.3315473
• Log P: -2.3306043
• 摩尔折射率: 94.9835 cm^3
• 极化性: 32.06826 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 0.51
• LOG S: -3.95
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6