methyl (2S,4R)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 511579
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)C[C@H](C2)O)n(nc(c1)C(C)C)CC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(nn1CC)C(C)C)O
• InChI: InChI=1S/C15H23N3O4/c1-5-18-12(7-11(16-18)9(2)3)14(20)17-8-10(19)6-13(17)15(21)22-4/h7,9-10,13,19H,5-6,8H2,1-4H3/t10-,13+/m1/s1
• InChIKey: ZCQIPHGQSVOLMK-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.79401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44466576
• LogD (pH = 7.4): 0.4447323
• Log P: 0.44473317
• 摩尔折射率: 91.7101 cm^3
• 极化性: 30.819273 Å^3
• 极化表面积: 84.66 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: 0.76
• LOG S: -2.1
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5