(3S,4S)-4-cyclopropyl-1-(1-ethyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 642248
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(=O)c2cn(nc2)CC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H19N3O3/c1-2-17-6-10(5-15-17)13(18)16-7-11(9-3-4-9)12(8-16)14(19)20/h5-6,9,11-12H,2-4,7-8H2,1H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: XAXWODCOMZAIBJ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(1-ethyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1-ethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8274007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2036014
• LogD (pH = 7.4): -2.7769024
• Log P: 0.47319037
• 摩尔折射率: 84.0277 cm^3
• 极化性: 27.445723 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.35
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4