N-[2-(dimethylamino)ethyl]-5-(6-methylpyridazin-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 689280
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nn2c(c1)CN(c1nnc(cc1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)c1ccc(nn1)C)C
• InChI: InChI=1S/C16H23N7O/c1-12-4-5-15(19-18-12)22-8-9-23-13(11-22)10-14(20-23)16(24)17-6-7-21(2)3/h4-5,10H,6-9,11H2,1-3H3,(H,17,24)
• InChIKey: XRJLDVNCOHXQCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.927596
• LogD (pH = 7.4): -1.1502509
• Log P: -0.010704442
• 摩尔折射率: 106.1447 cm^3
• 极化性: 34.32578 Å^3
• 极化表面积: 79.18 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: -1.81
• LOG S: -1.37
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5