N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 780955
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: n1c(C(=O)NCc2nn3c(c2)CN(C(=O)N(C)C)CCC3)ccc(=O)n1C
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(=O)n(n1)C)N(C)C
• InChI: InChI=1S/C17H23N7O3/c1-21(2)17(27)23-7-4-8-24-13(11-23)9-12(19-24)10-18-16(26)14-5-6-15(25)22(3)20-14/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,18,26)
• InChIKey: AJFARKOYJHMVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N,N-dimethyl-2-({[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.935069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3725836
• LogD (pH = 7.4): -1.3725568
• Log P: -1.3725553
• 摩尔折射率: 110.8996 cm^3
• 极化性: 36.809483 Å^3
• 极化表面积: 103.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.9
• LOG S: -1.61
• 极化表面积: 105.36 Å^2
• 可自由旋转的化学键: 3