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

• ChemBase编号: 567487
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: N1(C(=O)c2cn(nc2)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H17N3O3/c1-15-5-9(4-14-15)12(17)16-6-10(8-2-3-8)11(7-16)13(18)19/h4-5,8,10-11H,2-3,6-7H2,1H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: AFYWJCVPGZZGHR-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9208355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4701797
• LogD (pH = 7.4): -3.0868237
• Log P: 0.11638243
• 摩尔折射率: 79.2791 cm^3
• 极化性: 25.619867 Å^3
• 极化表面积: 75.43 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: 1
• Log P: -0.74
• LOG S: -1.8
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3