N-(1-{7-[5-(methoxymethyl)furan-2-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: 617515
• 分子式: C23H28N6O4
• 平均质量: 452.50622
• 单一同位素质量: 452.21720341
• SMILES: c1(n2c(nn1)CCN(C(=O)c1oc(cc1)COC)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H28N6O4/c1-15(2)20(25-22(30)17-6-4-5-10-24-17)21-27-26-19-9-11-28(12-13-29(19)21)23(31)18-8-7-16(33-18)14-32-3/h4-8,10,15,20H,9,11-14H2,1-3H3,(H,25,30)
• InChIKey: KPURKMLILTYXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[5-(methoxymethyl)furan-2-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-[5-(methoxymethyl)furan-2-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-[5-(methoxymethyl)-2-furoyl]-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: 11.787278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6314698
• LogD (pH = 7.4): 0.63152117
• Log P: 0.6315378
• 摩尔折射率: 122.3783 cm^3
• 极化性: 45.551556 Å^3
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.17
• LOG S: -5.03
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 5