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

• ChemBase编号: 658699
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(cc([nH]1)C)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-9-13(2)20-16(12)18(26)23-7-8-24-14(11-23)10-15(21-24)17(25)19-5-6-22(3)4/h9-10,20H,5-8,11H2,1-4H3,(H,19,25)
• InChIKey: AEPZPPRIICJSGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5240242
• LogD (pH = 7.4): -0.7754404
• Log P: 0.36372676
• 摩尔折射率: 112.8037 cm^3
• 极化性: 37.36402 Å^3
• 极化表面积: 86.26 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: 2
• Log P: 0.84
• LOG S: -2.53
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 5