N-[3-methyl-1-(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide

• ChemBase编号: 349641
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OC(C)C)cc1)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(C)C)NC(=O)C)C
• InChI: InChI=1S/C23H35N5O2/c1-16(2)14-21(24-18(5)29)23-26-25-22-10-11-27(12-13-28(22)23)15-19-6-8-20(9-7-19)30-17(3)4/h6-9,16-17,21H,10-15H2,1-5H3,(H,24,29)
• InChIKey: SGMJPQOJLBMCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• IUPAC传统名: N-(1-{7-[(4-isopropoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: N-{1-[7-(4-isopropoxybenzyl)-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: 13.134734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05194757
• LogD (pH = 7.4): 1.707785
• Log P: 2.378892
• 摩尔折射率: 120.3807 cm^3
• 极化性: 45.998253 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6