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

• ChemBase编号: 381548
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3c([nH]cc3)cc1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCN(C2)C(=O)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C20H24N6O2/c1-24(2)8-7-22-19(27)18-12-16-13-25(9-10-26(16)23-18)20(28)15-3-4-17-14(11-15)5-6-21-17/h3-6,11-12,21H,7-10,13H2,1-2H3,(H,22,27)
• InChIKey: YTSURSABLLKGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(1H-indole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(1H-indole-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(1H-indol-5-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.038564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1381302
• LogD (pH = 7.4): -0.38954636
• Log P: 0.7496208
• 摩尔折射率: 119.063 cm^3
• 极化性: 41.29207 Å^3
• 极化表面积: 86.26 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: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.93
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 5