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

• ChemBase编号: 533336
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(n2c(nn1)CCN(CC(c1ccccc1)c1ccccc1)CC2)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C28H31N5O2/c1-20(29-28(34)24-14-18-35-21(24)2)27-31-30-26-13-15-32(16-17-33(26)27)19-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,14,18,20,25H,13,15-17,19H2,1-2H3,(H,29,34)
• InChIKey: YVXILCKYBCLCLJ-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}-2-methylfuran-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}-2-methylfuran-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}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.44631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20835914
• LogD (pH = 7.4): 1.7081027
• Log P: 3.4904892
• 摩尔折射率: 138.7317 cm^3
• 极化性: 51.801548 Å^3
• 极化表面积: 76.19 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: 2.41
• LOG S: -5.96
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7