1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 585031
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCCn3c(C1)cnc3)c([nH]2)C
• InChI: InChI=1S/C20H24N4O/c1-13-7-14(2)20-18(8-13)17(15(3)22-20)9-19(25)23-5-4-6-24-12-21-10-16(24)11-23/h7-8,10,12,22H,4-6,9,11H2,1-3H3
• InChIKey: SXCGRPDQDUNJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 8-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 16.857044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7395663
• LogD (pH = 7.4): 2.18221
• Log P: 2.2146847
• 摩尔折射率: 100.5378 cm^3
• 极化性: 38.763943 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.63
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2