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

• ChemBase编号: 405819
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(n2c(nn1)CCN(Cc1c(C)cccc1)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1C)C
• InChI: InChI=1S/C24H29N5O2/c1-17-7-4-5-8-20(17)16-28-12-11-22-26-27-23(29(22)14-13-28)18(2)25-24(30)19-9-6-10-21(15-19)31-3/h4-10,15,18H,11-14,16H2,1-3H3,(H,25,30)
• InChIKey: LBCKFTJFANNETE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22403514
• LogD (pH = 7.4): 1.9913176
• Log P: 2.7189946
• 摩尔折射率: 123.2514 cm^3
• 极化性: 46.090168 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5