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

• ChemBase编号: 478718
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: n1(c(nnn1)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2)c1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1nnnn1c1ccccc1)N(C)C
• InChI: InChI=1S/C17H21N9O/c1-23(2)17(27)24-8-9-25-15(12-24)10-13(20-25)11-18-16-19-21-22-26(16)14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,18,19,22)
• InChIKey: SETHVJCLTGEQFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43204936
• LogD (pH = 7.4): 0.43207678
• Log P: 0.43207723
• 摩尔折射率: 114.8463 cm^3
• 极化性: 37.727768 Å^3
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.31
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 4