N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 421988
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(CNC(=O)c1nn2c(c1)CNCC2)COC1CCCCC1
• InChI: InChI=1S/C16H26N4O3/c21-13(11-23-14-4-2-1-3-5-14)10-18-16(22)15-8-12-9-17-6-7-20(12)19-15/h8,13-14,17,21H,1-7,9-11H2,(H,18,22)
• InChIKey: XVKFYKAJMDQINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.755191
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4191315
• LogD (pH = 7.4): 0.07248642
• Log P: 0.29005766
• 摩尔折射率: 97.7412 cm^3
• 极化性: 33.419643 Å^3
• 极化表面积: 88.41 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: 3
• Log P: 0.13
• LOG S: -2.97
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6