2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-indole

• ChemBase编号: 788384
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C23H23N5O/c29-23(20-16-18-8-4-5-9-19(18)24-20)27-13-12-22-26-25-21(28(22)15-14-27)11-10-17-6-2-1-3-7-17/h1-9,16,24H,10-15H2
• InChIKey: MQUOZIDBGIXLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-indole
• IUPAC传统名: 2-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-indole
• 别名: 7-(1H-indol-2-ylcarbonyl)-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.327383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6993248
• LogD (pH = 7.4): 2.699845
• Log P: 2.6998563
• 摩尔折射率: 114.3951 cm^3
• 极化性: 43.668983 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.21
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4