6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 619902
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n12c(=O)c(C(=O)N3CC(Cc4ccc(cc4)CO)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C20H22N4O3/c1-13-8-18-21-10-17(20(27)24(18)22-13)19(26)23-7-6-16(11-23)9-14-2-4-15(12-25)5-3-14/h2-5,8,10,16,21,25H,6-7,9,11-12H2,1H3
• InChIKey: VFDKSLQJQFVSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.883609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0463806
• LogD (pH = 7.4): 1.046247
• Log P: 1.0463824
• 摩尔折射率: 102.6328 cm^3
• 极化性: 38.24007 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.13
• LOG S: -3.07
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4