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-methylbenzamide

• ChemBase编号: 511872
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H28N6O/c1-18-6-8-19(9-7-18)25(32)26-12-10-23-28-29-24-11-13-30(14-15-31(23)24)17-21-16-20-4-2-3-5-22(20)27-21/h2-9,16,27H,10-15,17H2,1H3,(H,26,32)
• InChIKey: ZVYUQCQBUSRIET-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-methylbenzamide
• 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-methylbenzamide
• 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-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.098738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43412298
• LogD (pH = 7.4): 2.1234407
• Log P: 2.5636775
• 摩尔折射率: 127.9577 cm^3
• 极化性: 48.788143 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -5.94
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6