N-[2-(dimethylamino)ethyl]-5-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 743537
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3c(OC(C3)C)cc1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)CC(O2)C)C
• InChI: InChI=1S/C21H27N5O3/c1-14-10-16-11-15(4-5-19(16)29-14)21(28)25-8-9-26-17(13-25)12-18(23-26)20(27)22-6-7-24(2)3/h4-5,11-12,14H,6-10,13H2,1-3H3,(H,22,27)
• InChIKey: SXVDSJRTUGPZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9380999
• LogD (pH = 7.4): -0.18951608
• Log P: 0.94965106
• 摩尔折射率: 122.1681 cm^3
• 极化性: 41.51212 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.55
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5