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

• ChemBase编号: 433228
• 分子式: C28H30N6O
• 平均质量: 466.5774
• 单一同位素质量: 466.24810961
• SMILES: c1(n2c(nn1)CCN(CC(c1ccccc1)c1ccccc1)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: O=C(c1cccnc1)NC(c1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C28H30N6O/c1-21(30-28(35)24-13-8-15-29-19-24)27-32-31-26-14-16-33(17-18-34(26)27)20-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-13,15,19,21,25H,14,16-18,20H2,1H3,(H,30,35)
• InChIKey: VIJSBQORKMQLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-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: 13.791178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35417214
• LogD (pH = 7.4): 1.1505595
• Log P: 2.93301
• 摩尔折射率: 138.9117 cm^3
• 极化性: 52.275345 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7