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

• ChemBase编号: 442245
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(n[nH]c1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1c[nH]nc1C)C
• InChI: InChI=1S/C16H23N7O2/c1-11-13(9-18-19-11)16(25)22-6-7-23-12(10-22)8-14(20-23)15(24)17-4-5-21(2)3/h8-9H,4-7,10H2,1-3H3,(H,17,24)(H,18,19)
• InChIKey: KNLZBOVALAFEPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.688905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8015385
• LogD (pH = 7.4): -2.052778
• Log P: -0.91358703
• 摩尔折射率: 106.2554 cm^3
• 极化性: 34.73973 Å^3
• 极化表面积: 99.15 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: 2
• Log P: -0.17
• LOG S: -2.88
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 5