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

• ChemBase编号: 433933
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1Cc2n(nc(c2)CCC(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C19H26N6O2/c1-14-15(9-17(11-20)23(14)2)12-24-6-7-25-18(13-24)10-16(22-25)3-4-19(27)21-5-8-26/h9-10,26H,3-8,12-13H2,1-2H3,(H,21,27)
• InChIKey: BNPXANZVFTUVLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.155711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.668591
• LogD (pH = 7.4): -0.3501911
• Log P: -0.22246489
• 摩尔折射率: 114.9255 cm^3
• 极化性: 38.932144 Å^3
• 极化表面积: 99.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.5
• LOG S: -2.19
• 极化表面积: 99.11 Å^2
• 可自由旋转的化学键: 7