(1-{[5-(1-benzofuran-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 421314
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n12c(cc(n1)CN1CCC(CC1)CO)CN(Cc1cc3c(occ3)cc1)CC2
• Canonical SMILES: OCC1CCN(CC1)Cc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C22H28N4O2/c27-16-17-3-6-24(7-4-17)14-20-12-21-15-25(8-9-26(21)23-20)13-18-1-2-22-19(11-18)5-10-28-22/h1-2,5,10-12,17,27H,3-4,6-9,13-16H2
• InChIKey: FPZYNDXMTRHFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(1-benzofuran-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[5-(1-benzofuran-5-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[5-(1-benzofuran-5-ylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0817184
• LogD (pH = 7.4): 1.4550849
• Log P: 1.7761043
• 摩尔折射率: 121.4291 cm^3
• 极化性: 43.497066 Å^3
• 极化表面积: 57.67 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.84
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 5