3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 515315
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H27N5O2/c26-20(4-3-17-12-18-14-22-8-11-25(18)23-17)24-9-5-19(6-10-24)27-15-16-2-1-7-21-13-16/h1-2,7,12-13,19,22H,3-6,8-11,14-15H2
• InChIKey: MAFBTBPDEZXALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 2-{3-oxo-3-[4-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3999221
• LogD (pH = 7.4): -0.6667783
• Log P: -0.2274399
• 摩尔折射率: 114.1495 cm^3
• 极化性: 39.81693 Å^3
• 极化表面积: 72.28 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: 1
• Log P: -0.22
• LOG S: -1.72
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6