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

• ChemBase编号: 615352
• 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)c2cnccc2)C(=O)O)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C17H20N4O3/c1-3-14-10(2)15(20-19-14)16(22)21-8-12(13(9-21)17(23)24)11-5-4-6-18-7-11/h4-7,12-13H,3,8-9H2,1-2H3,(H,19,20)(H,23,24)/t12-,13+/m0/s1
• InChIKey: GRRMKYNZHMHVFX-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6790874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69434613
• LogD (pH = 7.4): -2.2574558
• Log P: -0.08100814
• 摩尔折射率: 88.7909 cm^3
• 极化性: 33.08518 Å^3
• 极化表面积: 99.18 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: 2
• Log P: -0.21
• LOG S: -1.43
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4