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

• ChemBase编号: 626148
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C16H17ClN4O3/c1-9-13(17)14(19-20(9)2)15(22)21-7-11(12(8-21)16(23)24)10-4-3-5-18-6-10/h3-6,11-12H,7-8H2,1-2H3,(H,23,24)/t11-,12+/m0/s1
• InChIKey: XNXDSBMIOGMOTD-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6958358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63149416
• LogD (pH = 7.4): -2.200836
• Log P: -0.018798582
• 摩尔折射率: 99.4523 cm^3
• 极化性: 33.226738 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.84
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3