N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-N'-phenylethanediamide

• ChemBase编号: 842277
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c12n(nc(c1)CNC(=O)C(=O)Nc1ccccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)C(=O)Nc1ccccc1)N(C)C
• InChI: InChI=1S/C18H22N6O3/c1-22(2)18(27)23-8-9-24-15(12-23)10-14(21-24)11-19-16(25)17(26)20-13-6-4-3-5-7-13/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,25)(H,20,26)
• InChIKey: UPPQPBNMQYHNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-N'-phenylethanediamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-N'-phenylethanediamide
• 别名: N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-N'-phenylethanediamide

理论计算性质

JChem

• Acid pKa: 11.167741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14836575
• LogD (pH = 7.4): -0.14840698
• Log P: -0.14833727
• 摩尔折射率: 111.6211 cm^3
• 极化性: 37.380383 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.99
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 4