1-(2-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 691355
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c12n(nc(c1)CN1CCC(CC1)CO)CCN(C(=O)Cc1nonc1C)C2
• Canonical SMILES: OCC1CCN(CC1)Cc1nn2c(c1)CN(CC2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C18H26N6O3/c1-13-17(21-27-20-13)9-18(26)23-6-7-24-16(11-23)8-15(19-24)10-22-4-2-14(12-25)3-5-22/h8,14,25H,2-7,9-12H2,1H3
• InChIKey: ACSGSSCQWDXHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: [1-({5-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6321213
• LogD (pH = 7.4): -1.1486319
• Log P: -0.9401922
• 摩尔折射率: 111.5586 cm^3
• 极化性: 37.676876 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.82
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5