N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 842589
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H28N6O2/c1-6-24-13(2)9-17(14(24)3)18(26)20-11-15-10-16-12-23(19(27)22(4)5)7-8-25(16)21-15/h9-10H,6-8,11-12H2,1-5H3,(H,20,26)
• InChIKey: NXEOCHSLOBSNQH-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}-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
• 别名: 2-({[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.37140417
• LogD (pH = 7.4): 0.37143156
• Log P: 0.37143192
• 摩尔折射率: 116.9229 cm^3
• 极化性: 38.938667 Å^3
• 极化表面积: 75.4 Å^2
• 可自由旋转的化学键: 4
• Acid pKa: 15.091615
• 质子受体: 3
• 质子供体: 1
• 里宾斯基五规则: true

Provided by Chembridge

• Log P: 0.9
• LOG S: -2.68
• 极化表面积: 75.4 Å^2
• 质子受体: 3
• 质子供体: 1
• 可自由旋转的化学键: 4