(3S,4S)-1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 690843
• 分子式: C12H15ClN4O3
• 平均质量: 298.7255
• 单一同位素质量: 298.08326804
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C12H15ClN4O3/c13-8-9(15-16-10(8)14)11(18)17-3-6(5-1-2-5)7(4-17)12(19)20/h5-7H,1-4H2,(H,19,20)(H3,14,15,16)/t6-,7+/m0/s1
• InChIKey: YYXLMIRQJLFILX-NKWVEPMBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.767881
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4911575
• LogD (pH = 7.4): -3.034806
• Log P: 0.24296641
• 摩尔折射率: 72.4496 cm^3
• 极化性: 27.036636 Å^3
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.32
• LOG S: -2.96
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 3