(3R,4R)-3-cyclopropyl-4-methyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 444836
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O)C(C)C)ncn2
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H23N5O2/c1-10(2)14-6-13(20-16-18-9-19-22(14)16)15(23)21-7-11(3)17(24,8-21)12-4-5-12/h6,9-12,24H,4-5,7-8H2,1-3H3/t11-,17+/m1/s1
• InChIKey: YQLJVFSWXGAYTR-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• LogD (pH = 5.5): 1.4252207
• LogD (pH = 7.4): 1.4252212
• Log P: 1.4252213
• 摩尔折射率: 101.3569 cm^3
• 极化性: 33.746403 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.933728
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -0.45
• LOG S: -2.53
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1