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

• ChemBase编号: 329866
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c12n(nc(c1)CNC(=O)CCCc1sccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C1CCCCC1)CCCc1cccs1
• InChI: InChI=1S/C21H30N4OS/c26-21(10-4-8-20-9-5-13-27-20)22-15-17-14-19-16-24(11-12-25(19)23-17)18-6-2-1-3-7-18/h5,9,13-14,18H,1-4,6-8,10-12,15-16H2,(H,22,26)
• InChIKey: HNZOWFWNSAMTGP-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)-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(thiophen-2-yl)butanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.386762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3589587
• LogD (pH = 7.4): 3.0679314
• Log P: 3.5526948
• 摩尔折射率: 120.7896 cm^3
• 极化性: 42.353817 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7