4-(1H-imidazol-1-ylmethyl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol

• ChemBase编号: 721925
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: OC1(CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H22N6O/c28-21(15-25-13-10-22-16-25)7-11-26(12-8-21)20-14-18(17-4-2-1-3-5-17)24-19-6-9-23-27(19)20/h1-6,9-10,13-14,16,28H,7-8,11-12,15H2
• InChIKey: UBWATQSUNWKZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5018317
• LogD (pH = 7.4): 1.9663606
• Log P: 2.0321383
• 摩尔折射率: 117.7741 cm^3
• 极化性: 41.74186 Å^3
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4