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

• ChemBase编号: 758917
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: c12n(nc(c1)CNC(=O)CCN1C(=O)CCCCC1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCN1CCCCCC1=O)NCc1cc2n(n1)CCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H30N6O3/c1-22(2)19(28)24-10-11-25-16(14-24)12-15(21-25)13-20-17(26)7-9-23-8-5-3-4-6-18(23)27/h12H,3-11,13-14H2,1-2H3,(H,20,26)
• InChIKey: LTHWAVXVDWVYIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.337241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0707152
• LogD (pH = 7.4): -1.0706878
• Log P: -1.0706874
• 摩尔折射率: 116.0458 cm^3
• 极化性: 39.968433 Å^3
• 极化表面积: 90.78 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: 1
• Log P: -0.93
• LOG S: -2.56
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 5