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

• ChemBase编号: 629679
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)CCc1cnccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(9-8-17-5-4-10-22-14-17)23-15-18-13-20-16-25(11-12-26(20)24-18)19-6-2-1-3-7-19/h4-5,10,13-14,19H,1-3,6-9,11-12,15-16H2,(H,23,27)
• InChIKey: UYCVKINMRPZRKX-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)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.227139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30807552
• LogD (pH = 7.4): 1.4914867
• Log P: 1.9775723
• 摩尔折射率: 116.9878 cm^3
• 极化性: 40.960796 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6