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

• ChemBase编号: 430990
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)C)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C)NC(=O)C)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)13-19(22-17(4)27)21-24-23-20-9-10-25(11-12-26(20)21)14-18-7-5-16(3)6-8-18/h5-8,15,19H,9-14H2,1-4H3,(H,22,27)
• InChIKey: RZSBSJDBLUJXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-{7-[(4-methylphenyl)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-(3-methyl-1-{7-[(4-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• 别名: N-{3-methyl-1-[7-(4-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.58

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.227017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19386311
• LogD (pH = 7.4): 1.570846
• Log P: 2.2766016
• 摩尔折射率: 109.7913 cm^3
• 极化性: 41.562237 Å^3
• 极化表面积: 63.05 Å^2