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

• ChemBase编号: 711795
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C2)C(=O)CCc1n(ccc1)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCc1cccn1C
• InChI: InChI=1S/C19H27N5O3/c1-22-9-2-3-16(22)5-7-19(27)23-10-11-24-17(14-23)13-15(21-24)4-6-18(26)20-8-12-25/h2-3,9,13,25H,4-8,10-12,14H2,1H3,(H,20,26)
• InChIKey: VQLOPUXSCIWLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{5-[3-(1-methylpyrrol-2-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(2-hydroxyethyl)-3-{5-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.017986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65274805
• LogD (pH = 7.4): -0.6527008
• Log P: -0.6527002
• 摩尔折射率: 113.1897 cm^3
• 极化性: 38.79665 Å^3
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.24
• LOG S: -2.17
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 8