(3S,4S)-4-cyclopropyl-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 343047
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C17H25N3O4/c1-3-24-7-6-20-15(8-11(2)18-20)16(21)19-9-13(12-4-5-12)14(10-19)17(22)23/h8,12-14H,3-7,9-10H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: RPAJEJKFASNXSD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9404316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0956485
• LogD (pH = 7.4): -2.7181747
• Log P: 0.47758615
• 摩尔折射率: 99.5402 cm^3
• 极化性: 33.591373 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.65
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7