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

• ChemBase编号: 344998
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NC(c1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1cc2n(n1)CCNC2)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H20N6O/c1-8(13-9(2)17-18-10(13)3)16-14(21)12-6-11-7-15-4-5-20(11)19-12/h6,8,15H,4-5,7H2,1-3H3,(H,16,21)(H,17,18)
• InChIKey: ATKNWFOOPSFTEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096297
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7675439
• LogD (pH = 7.4): -0.27330345
• Log P: -0.055738803
• 摩尔折射率: 92.181 cm^3
• 极化性: 29.853273 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.34
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 3