N,N-dimethyl-2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 713991
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: n1(c(nnn1)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2)c1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1nnnn1c1ccccc1)N(C)C
• InChI: InChI=1S/C18H23N9O/c1-24(2)18(28)25-9-6-10-26-16(13-25)11-14(21-26)12-19-17-20-22-23-27(17)15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3,(H,19,20,23)
• InChIKey: BTXGWENKUZTTPT-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,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[(1-phenyl-1,2,3,4-tetrazol-5-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(1-phenyl-1H-tetrazol-5-yl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Log P: 0.49203697
• 摩尔折射率: 119.7117 cm^3
• 极化性: 39.562874 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
• Acid pKa: 14.004155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49200836
• LogD (pH = 7.4): 0.49203652

Provided by Chembridge

• Log P: 0.9
• LOG S: -2.75
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1