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

• ChemBase编号: 760370
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c12n(nc(c1)CNC(=O)Cc1c[nH]c3c1cccc3)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C23H29N5O/c29-23(12-17-14-24-22-9-5-4-8-21(17)22)25-15-18-13-20-16-27(10-11-28(20)26-18)19-6-2-1-3-7-19/h4-5,8-9,13-14,19,24H,1-3,6-7,10-12,15-16H2,(H,25,29)
• InChIKey: CJJCLJBGMXGREV-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)-2-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(1H-indol-3-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.276286
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.65570205
• LogD (pH = 7.4): 2.3646746
• Log P: 2.8494382
• 摩尔折射率: 125.6302 cm^3
• 极化性: 45.23627 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.65
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5