1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 619681
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c12n(ncc1CN1CCC(Cc3cc(no3)c3cc(OC)ccc3)(CC1)O)c(cc(n2)C)C
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C25H29N5O3/c1-17-11-18(2)30-24(27-17)20(15-26-30)16-29-9-7-25(31,8-10-29)14-22-13-23(28-33-22)19-5-4-6-21(12-19)32-3/h4-6,11-13,15,31H,7-10,14,16H2,1-3H3
• InChIKey: BRXCMCGPRUIRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20711902
• LogD (pH = 7.4): 1.8055607
• Log P: 2.111513
• 摩尔折射率: 137.6963 cm^3
• 极化性: 49.18442 Å^3
• 极化表面积: 88.92 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: 8
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.43
• 极化表面积: 88.92 Å^2
• 可自由旋转的化学键: 5