N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 423164
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1n[nH]c(=O)cc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C15H21N7O2/c1-9(2)13(17-15(24)10-3-4-12(23)20-18-10)14-21-19-11-5-6-16-7-8-22(11)14/h3-4,9,13,16H,5-8H2,1-2H3,(H,17,24)(H,20,23)
• InChIKey: BRKKMCNLEPDTHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.766207
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8515427
• LogD (pH = 7.4): -2.3645334
• Log P: -1.1605668
• 摩尔折射率: 89.7534 cm^3
• 极化性: 33.09096 Å^3
• 极化表面积: 113.3 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: 6
• 质子供体: 3
• Log P: -1.04
• LOG S: -2.04
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 4