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

• ChemBase编号: 345750
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c12n(nc(c1)CNC(=O)CCn1ncc(c1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCn1ncc(c1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N7O2/c1-13-9-19-23(11-13)5-4-16(25)18-10-14-8-15-12-22(17(26)21(2)3)6-7-24(15)20-14/h8-9,11H,4-7,10,12H2,1-3H3,(H,18,25)
• InChIKey: MBTQJJRXBMCNBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.070288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6895149
• LogD (pH = 7.4): -0.6893663
• Log P: -0.6893643
• 摩尔折射率: 119.6918 cm^3
• 极化性: 36.596878 Å^3
• 极化表面积: 88.29 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: -1.03
• LOG S: -2.25
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5