5-[3-(1H-indol-3-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase编号: 530230
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c12n(nc(c1)C#N)CCN(C2)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CC2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H17N5O/c19-10-14-9-15-12-22(7-8-23(15)21-14)18(24)6-5-13-11-20-17-4-2-1-3-16(13)17/h1-4,9,11,20H,5-8,12H2
• InChIKey: YYRCYMASUBFXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-indol-3-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC传统名: 5-[3-(1H-indol-3-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• 别名: 5-[3-(1H-indol-3-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9374893
• LogD (pH = 7.4): 1.9374901
• Log P: 1.9374901
• 摩尔折射率: 101.4428 cm^3
• 极化性: 35.29519 Å^3
• 极化表面积: 77.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.58
• 极化表面积: 77.71 Å^2
• 可自由旋转的化学键: 3