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

• ChemBase编号: 761765
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1n(cc(c1)C(=O)C)C)CC2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C20H27N5O2/c1-14(26)15-9-18(23(2)11-15)12-24-7-8-25-19(13-24)10-17(22-25)5-6-20(27)21-16-3-4-16/h9-11,16H,3-8,12-13H2,1-2H3,(H,21,27)
• InChIKey: WPOGBCMEOLYMPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.328864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3096922
• LogD (pH = 7.4): 0.43336347
• Log P: 0.43519166
• 摩尔折射率: 115.3759 cm^3
• 极化性: 39.554356 Å^3
• 极化表面积: 72.16 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: 4
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.24
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 7