2-[(3E)-hex-3-enamidomethyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 684003
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12n(nc(c1)CNC(=O)C/C=C/CC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CC/C=C/CC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C16H25N5O2/c1-4-5-6-7-15(22)17-11-13-10-14-12-20(16(23)19(2)3)8-9-21(14)18-13/h5-6,10H,4,7-9,11-12H2,1-3H3,(H,17,22)/b6-5+
• InChIKey: HPOBYSZYKVJOGJ-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3E)-hex-3-enamidomethyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(3E)-hex-3-enamidomethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(3E)-hex-3-enoylamino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13005923
• LogD (pH = 7.4): 0.13008647
• Log P: 0.13008687
• 摩尔折射率: 101.0954 cm^3
• 极化性: 33.676327 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.97
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5