2-{5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 649426
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(nn(c1[C@H]1NC[C@@H](C1)O)CC(=O)O)C1(CC1)c1ccccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1CC(=O)O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C17H20N4O3/c22-12-8-13(18-9-12)15-19-16(20-21(15)10-14(23)24)17(6-7-17)11-4-2-1-3-5-11/h1-5,12-13,18,22H,6-10H2,(H,23,24)/t12-,13+/m1/s1
• InChIKey: PMHVHCBLRWZENT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4037669
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3506014
• LogD (pH = 7.4): -1.4470857
• Log P: -1.3518589
• 摩尔折射率: 108.5133 cm^3
• 极化性: 33.573044 Å^3
• 极化表面积: 100.27 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: 6
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.56
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5