3,5-dimethyl-2-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-indole

• ChemBase编号: 577839
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-15-8-9-19-18(14-15)16(2)21(24-19)23(29)27-11-10-20-25-26-22(28(20)13-12-27)17-6-4-3-5-7-17/h3-9,14,24H,10-13H2,1-2H3
• InChIKey: CMLTWASKNMSEMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.745998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3493514
• LogD (pH = 7.4): 3.3494942
• Log P: 3.3494961
• 摩尔折射率: 125.8155 cm^3
• 极化性: 44.35704 Å^3

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.98