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

• ChemBase编号: 712102
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C18H22N4O3/c1-3-8-22-12(2)14(9-20-22)17(23)21-10-15(16(11-21)18(24)25)13-4-6-19-7-5-13/h4-7,9,15-16H,3,8,10-11H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: KKGVRLLBMQWMPX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6587708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7241968
• LogD (pH = 7.4): -2.282414
• Log P: -0.18068816
• 摩尔折射率: 104.2921 cm^3
• 极化性: 34.913605 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.99
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5