5-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)-1H-indole-3-carboxamide

• ChemBase编号: 791482
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c2c([nH]c1)ccc(c2)NC(=O)CCc1nn2c(c1)CNCC2)C(=O)N
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(c[nH]2)C(=O)N)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20N6O2/c19-18(26)15-10-21-16-3-1-11(8-14(15)16)22-17(25)4-2-12-7-13-9-20-5-6-24(13)23-12/h1,3,7-8,10,20-21H,2,4-6,9H2,(H2,19,26)(H,22,25)
• InChIKey: WOADXMMTJIQDRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)-1H-indole-3-carboxamide
• IUPAC传统名: 5-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)-1H-indole-3-carboxamide
• 别名: 5-{[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]amino}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.453445
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.064465
• LogD (pH = 7.4): -0.3906465
• Log P: 0.047867984
• 摩尔折射率: 110.0449 cm^3
• 极化性: 37.731728 Å^3
• 极化表面积: 117.83 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: 4
• 质子供体: 4
• Log P: -1.45
• LOG S: -1.84
• 极化表面积: 117.83 Å^2
• 可自由旋转的化学键: 5