2-({2-[3-(dimethylamino)pyrrolidin-1-yl]acetamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 638060
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: c12n(nc(c1)CNC(=O)CN1CC(CC1)N(C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CN1CCC(C1)N(C)C)NCc1cc2n(n1)CCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H31N7O2/c1-21(2)15-5-6-23(11-15)13-17(26)19-10-14-9-16-12-24(18(27)22(3)4)7-8-25(16)20-14/h9,15H,5-8,10-13H2,1-4H3,(H,19,26)
• InChIKey: ONFXNZXLEKLHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[3-(dimethylamino)pyrrolidin-1-yl]acetamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({2-[3-(dimethylamino)pyrrolidin-1-yl]acetamido}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[({[3-(dimethylamino)pyrrolidin-1-yl]acetyl}amino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.801346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.971065
• LogD (pH = 7.4): -3.4541318
• Log P: -1.6838884
• 摩尔折射率: 115.5636 cm^3
• 极化性: 39.931507 Å^3
• 极化表面积: 76.95 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: 1
• Log P: -1.44
• LOG S: -2.03
• 极化表面积: 76.95 Å^2
• 可自由旋转的化学键: 5