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

• ChemBase编号: 362003
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1=NNC(=O)CC1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C16H25N7O2/c1-10(2)9-12(18-16(25)11-3-4-14(24)21-19-11)15-22-20-13-5-6-17-7-8-23(13)15/h10,12,17H,3-9H2,1-2H3,(H,18,25)(H,21,24)
• InChIKey: KVNITHXKFOHNQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5681505
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6127677
• LogD (pH = 7.4): -2.127591
• Log P: -0.58370054
• 摩尔折射率: 93.3614 cm^3
• 极化性: 35.16907 Å^3
• 极化表面积: 113.3 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: 6
• 质子供体: 3
• Log P: -1.45
• LOG S: -1.8
• 极化表面积: 113.3 Å^2
• 可自由旋转的化学键: 5