2-(4-benzylmorpholin-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 827733
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12nc(cc1CNCC2)CNC(=O)CC1OCCN(C1)Cc1ccccc1
• Canonical SMILES: O=C(CC1OCCN(C1)Cc1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H27N5O2/c26-20(22-12-17-10-18-13-21-6-7-25(18)23-17)11-19-15-24(8-9-27-19)14-16-4-2-1-3-5-16/h1-5,10,19,21H,6-9,11-15H2,(H,22,26)
• InChIKey: VOXNEXOQQLXZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzylmorpholin-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(4-benzylmorpholin-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(4-benzylmorpholin-2-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.226958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.288959
• LogD (pH = 7.4): -0.18065235
• Log P: 0.42826876
• 摩尔折射率: 114.9986 cm^3
• 极化性: 40.396175 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.34
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6