N-[1-(7-{[3-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 364204
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: c1(n2c(nn1)CCN(Cc1cc(OCc3ccccc3)ccc1)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: O=C(c1cccnc1)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)OCc1ccccc1)C
• InChI: InChI=1S/C28H30N6O2/c1-21(30-28(35)24-10-6-13-29-18-24)27-32-31-26-12-14-33(15-16-34(26)27)19-23-9-5-11-25(17-23)36-20-22-7-3-2-4-8-22/h2-11,13,17-18,21H,12,14-16,19-20H2,1H3,(H,30,35)
• InChIKey: CEVYFWSDPVYEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[3-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(7-{[3-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]pyridine-3-carboxamide
• 别名: N-(1-{7-[3-(benzyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.791164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3201242
• LogD (pH = 7.4): 2.0782077
• Log P: 2.712374
• 摩尔折射率: 140.6659 cm^3
• 极化性: 53.018772 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8