(3S,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 491860
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cl)C
• InChI: InChI=1S/C15H22ClN3O2/c1-3-13-12(14(16)18(2)17-13)8-19-6-10(9-4-5-9)11(7-19)15(20)21/h9-11H,3-8H2,1-2H3,(H,20,21)/t10-,11+/m0/s1
• InChIKey: AYHRYTUDZFXQHU-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3080575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8195902
• LogD (pH = 7.4): -0.83150315
• Log P: -0.81840366
• 摩尔折射率: 92.9743 cm^3
• 极化性: 31.60659 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.34
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5