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

• ChemBase编号: 545888
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: c1(nn2c(c1)CN(c1ncccc1Cl)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)c1ncccc1Cl)C
• InChI: InChI=1S/C16H21ClN6O/c1-21(2)7-6-19-16(24)14-10-12-11-22(8-9-23(12)20-14)15-13(17)4-3-5-18-15/h3-5,10H,6-9,11H2,1-2H3,(H,19,24)
• InChIKey: JFYUNEGOWHOEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chloropyridin-2-yl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(3-chloropyridin-2-yl)-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(3-chloropyridin-2-yl)-N-[2-(dimethylamino)ethyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5015837
• LogD (pH = 7.4): 0.3018238
• Log P: 1.44174
• 摩尔折射率: 106.4947 cm^3
• 极化性: 35.350426 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.06
• LOG S: -3.1
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5