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

• ChemBase编号: 480990
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H28N6O2/c1-33-21-8-6-18(7-9-21)25(32)26-12-10-23-28-29-24-11-13-30(14-15-31(23)24)17-20-16-19-4-2-3-5-22(19)27-20/h2-9,16,27H,10-15,17H2,1H3,(H,26,32)
• InChIKey: ZFWQQLCMPJEFNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.972439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23696971
• LogD (pH = 7.4): 1.4523481
• Log P: 1.8925848
• 摩尔折射率: 129.3797 cm^3
• 极化性: 49.529125 Å^3
• 极化表面积: 88.07 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: 2
• Log P: 1.22
• LOG S: -5.27
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6