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

• ChemBase编号: 833139
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12n(nc(c1)CNC(=O)c1ccncc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccncc1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H25N5O/c25-19(15-6-8-20-9-7-15)21-13-16-12-18-14-23(10-11-24(18)22-16)17-4-2-1-3-5-17/h6-9,12,17H,1-5,10-11,13-14H2,(H,21,25)
• InChIKey: VCKOHKHMAZAUFO-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)pyridine-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyridine-4-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.969551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64397544
• LogD (pH = 7.4): 1.0680379
• Log P: 1.5528383
• 摩尔折射率: 108.3354 cm^3
• 极化性: 37.064014 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4