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

• ChemBase编号: 371641
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCn2c(CC1)nnc2CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H29N5O2/c1-18-6-8-20(9-7-18)24(30)25-12-10-22-26-27-23-11-13-28(14-15-29(22)23)17-19-4-3-5-21(16-19)31-2/h3-9,16H,10-15,17H2,1-2H3,(H,25,30)
• InChIKey: PYNLXSBMQHLKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05164814
• LogD (pH = 7.4): 1.7092781
• Log P: 2.387243
• 摩尔折射率: 123.4569 cm^3
• 极化性: 46.090786 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -5.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6