(3S,4S)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 785003
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ncccc2)C(=O)O)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C17H20N4O3/c1-3-21-11(2)12(8-19-21)16(22)20-9-13(14(10-20)17(23)24)15-6-4-5-7-18-15/h4-8,13-14H,3,9-10H2,1-2H3,(H,23,24)/t13-,14-/m1/s1
• InChIKey: CTLHYQNPRCUMAY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.591607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2769439
• LogD (pH = 7.4): -2.7650895
• Log P: -0.45444295
• 摩尔折射率: 99.2932 cm^3
• 极化性: 33.08246 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -1.43
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4