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

• ChemBase编号: 495078
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2n(nc(c2)C(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H25N7O2/c1-23(2)7-6-19-17(26)15-10-12-11-24(8-9-25(12)22-15)18(27)16-13-4-3-5-14(13)20-21-16/h10H,3-9,11H2,1-2H3,(H,19,26)(H,20,21)
• InChIKey: YUOXZZQVCUAOMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.671205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7750823
• LogD (pH = 7.4): -1.026495
• Log P: 0.11267233
• 摩尔折射率: 114.2046 cm^3
• 极化性: 37.61632 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: 0.12
• LOG S: -3.32
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 5