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

• ChemBase编号: 472757
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(n2c(nn1)CCN(CC(c1ccccc1)c1ccccc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1)NC(=O)C)C
• InChI: InChI=1S/C27H35N5O/c1-20(2)18-25(28-21(3)33)27-30-29-26-14-15-31(16-17-32(26)27)19-24(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,20,24-25H,14-19H2,1-3H3,(H,28,33)
• InChIKey: LUTAUWIHFRRNRU-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]-3-methylbutyl}acetamide
• 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]-3-methylbutyl}acetamide
• 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]-3-methylbutyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.103841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26858032
• LogD (pH = 7.4): 1.7684536
• Log P: 3.5506182
• 摩尔折射率: 134.0717 cm^3
• 极化性: 51.168922 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.45
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7