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

• ChemBase编号: 698203
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c12n(nc(c1)CNC(=O)CCc1c([nH]nc1C)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCc1cc2n(n1)CCN(C2)C1CCCCC1
• InChI: InChI=1S/C21H32N6O/c1-15-20(16(2)24-23-15)8-9-21(28)22-13-17-12-19-14-26(10-11-27(19)25-17)18-6-4-3-5-7-18/h12,18H,3-11,13-14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: TXKIPABGCBEVQJ-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-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.949494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36680248
• LogD (pH = 7.4): 1.3455534
• Log P: 1.8303603
• 摩尔折射率: 122.5733 cm^3
• 极化性: 42.19534 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 1.47
• LOG S: -3.26
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6