[3-({1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 447669
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12n(c(cc(n1)C(=O)N1CC(Cc3cc(CO)ccc3)CC1)C(C)C)ncn2
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)19-10-18(24-21-22-13-23-26(19)21)20(28)25-7-6-16(11-25)8-15-4-3-5-17(9-15)12-27/h3-5,9-10,13-14,16,27H,6-8,11-12H2,1-2H3
• InChIKey: OPIZPKUHBNRLPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5652444
• LogD (pH = 7.4): 2.5652452
• Log P: 2.5652452
• 摩尔折射率: 119.7745 cm^3
• 极化性: 40.342545 Å^3
• 极化表面积: 83.62 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: 0.57
• LOG S: -2.45
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 5