2-{5-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 416182
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(n(nc1C(C)C)CC(=O)O)C1CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CC(c1nc(n(n1)CC(=O)O)C1CN(C(=O)C1)Cc1ccncc1)C
• InChI: InChI=1S/C17H21N5O3/c1-11(2)16-19-17(22(20-16)10-15(24)25)13-7-14(23)21(9-13)8-12-3-5-18-6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,24,25)
• InChIKey: YHYVEAKEVUOJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-isopropyl-5-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-isopropyl-5-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5221863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81928235
• LogD (pH = 7.4): -2.3585
• Log P: -0.24169797
• 摩尔折射率: 101.5391 cm^3
• 极化性: 34.34279 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -1.36
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6