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

• ChemBase编号: 754181
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CNC(=O)CCc1nc([nH]n1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCc1n[nH]c(n1)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-14-21-18(23-22-14)7-8-19(27)20-12-15-11-17-13-25(9-10-26(17)24-15)16-5-3-2-4-6-16/h11,16H,2-10,12-13H2,1H3,(H,20,27)(H,21,22,23)
• InChIKey: KGDHRKMGUMCCJC-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-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.14752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0455543
• LogD (pH = 7.4): 0.66226625
• Log P: 0.9440875
• 摩尔折射率: 116.056 cm^3
• 极化性: 39.567875 Å^3
• 极化表面积: 91.73 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: 2
• Log P: -0.06
• LOG S: -3.17
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6