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

• ChemBase编号: 855787
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(C(=O)NCc2nn3c(c2)CN(CC(C)C)CCC3)ccc(=O)n1C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C18H26N6O2/c1-13(2)11-23-7-4-8-24-15(12-23)9-14(20-24)10-19-18(26)16-5-6-17(25)22(3)21-16/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H,19,26)
• InChIKey: KSQOYWSPCIAQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-oxopyridazine-3-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.127275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3337705
• LogD (pH = 7.4): -0.5803723
• Log P: 0.531047
• 摩尔折射率: 111.9025 cm^3
• 极化性: 37.67048 Å^3
• 极化表面积: 82.83 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: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.72
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5