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

• ChemBase编号: 430369
• 分子式: C28H29N5O
• 平均质量: 451.56276
• 单一同位素质量: 451.23721057
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)c1ccccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H29N5O/c34-28(24-14-8-3-9-15-24)29-20-27-31-30-26-16-17-32(18-19-33(26)27)21-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25H,16-21H2,(H,29,34)
• InChIKey: ZBAPKZHGFWJAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,2-diphenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC传统名: N-{[7-(2,2-diphenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: N-{[7-(2,2-diphenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.840671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2826367
• LogD (pH = 7.4): 1.7564812
• Log P: 3.5819182
• 摩尔折射率: 136.5747 cm^3
• 极化性: 51.34046 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7