N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(morpholin-3-yl)acetamide

• ChemBase编号: 390138
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)CC1NCCOC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CC1COCCN1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H31N5O2/c25-19(11-16-14-26-9-6-20-16)21-12-15-10-18-13-23(7-8-24(18)22-15)17-4-2-1-3-5-17/h10,16-17,20H,1-9,11-14H2,(H,21,25)
• InChIKey: FXPNFFJTZFLXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(morpholin-3-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-morpholin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.310048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.979603
• LogD (pH = 7.4): -0.5540643
• Log P: 0.5030662
• 摩尔折射率: 111.4002 cm^3
• 极化性: 39.290874 Å^3
• 极化表面积: 71.42 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: 2
• Log P: -0.78
• LOG S: -2.48
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5