3-[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: 633877
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CCc3ccccc3)CC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C23H23N5O/c29-23(19-16-24-20-9-5-4-8-18(19)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: LUXBMSPTPIANIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[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: 3-[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-3-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: 13.366461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7793238
• LogD (pH = 7.4): 2.779848
• Log P: 2.7798553
• 摩尔折射率: 114.5176 cm^3
• 极化性: 43.669006 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: 1.76
• LOG S: -3.51
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4