N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}pyridine-2-carboxamide

• ChemBase编号: 741046
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(n2c(nn1)CCN(C(=O)C1=CCCC1)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)C1=CCCC1)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C22H28N6O2/c1-15(2)19(24-21(29)17-9-5-6-11-23-17)20-26-25-18-10-12-27(13-14-28(18)20)22(30)16-7-3-4-8-16/h5-7,9,11,15,19H,3-4,8,10,12-14H2,1-2H3,(H,24,29)
• InChIKey: GKDWUHVVZNMJRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}pyridine-2-carboxamide
• IUPAC传统名: N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}pyridine-2-carboxamide
• 别名: N-{1-[7-(1-cyclopenten-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.236152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.440591
• LogD (pH = 7.4): 1.4406536
• Log P: 1.4406601
• 摩尔折射率: 115.3494 cm^3
• 极化性: 43.10613 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 1.26
• LOG S: -5.2
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4