N-(2-hydroxyethyl)-5-[1-(2-methylpropyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 595412
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(nn2c(c1)CN(C1CCN(CC1)CC(C)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C1CCN(CC1)CC(C)C
• InChI: InChI=1S/C18H31N5O2/c1-14(2)12-21-6-3-15(4-7-21)22-8-9-23-16(13-22)11-17(20-23)18(25)19-5-10-24/h11,14-15,24H,3-10,12-13H2,1-2H3,(H,19,25)
• InChIKey: GGYVOVTVFZODES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-[1-(2-methylpropyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-[1-(2-methylpropyl)piperidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-(1-isobutylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.421469
• LogD (pH = 7.4): -2.3909116
• Log P: 0.1321528
• 摩尔折射率: 110.5033 cm^3
• 极化性: 37.903152 Å^3
• 极化表面积: 73.63 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: 0.24
• LOG S: -3.26
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6