(3S,4S)-4-cyclopropyl-1-(1-propyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 430416
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)c2n(ncc2)CCC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-2-7-18-13(5-6-16-18)14(19)17-8-11(10-3-4-10)12(9-17)15(20)21/h5-6,10-12H,2-4,7-9H2,1H3,(H,20,21)/t11-,12+/m0/s1
• InChIKey: GUUODYWCQORQRN-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9208214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67083466
• LogD (pH = 7.4): -2.2874851
• Log P: 0.9157139
• 摩尔折射率: 88.4292 cm^3
• 极化性: 29.275427 Å^3
• 极化表面积: 75.43 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: -0.29
• LOG S: -2.39
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5