2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one

• ChemBase编号: 565678
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n12c(nnc1CCN(C(=O)Cc1c([nH]c3c1cccc3F)C)CC2)C(C)C
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C(C)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H24FN5O/c1-12(2)20-24-23-17-7-8-25(9-10-26(17)20)18(27)11-15-13(3)22-19-14(15)5-4-6-16(19)21/h4-6,12,22H,7-11H2,1-3H3
• InChIKey: ZCNPPETWHDRSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethanone
• 别名: 7-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-isopropyl-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: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0664527
• LogD (pH = 7.4): 2.066892
• Log P: 2.0668974
• 摩尔折射率: 103.8136 cm^3
• 极化性: 39.453594 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3