7-chloro-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-9H-fluoren-9-one

• ChemBase编号: 730647
• 分子式: C21H17ClN4O2
• 平均质量: 392.83828
• 单一同位素质量: 392.10400348
• SMILES: c12C(=O)c3c(c2cccc1C(=O)N1CCc2n(c(nn2)C)CC1)ccc(c3)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)c1c2cccc1C(=O)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C21H17ClN4O2/c1-12-23-24-18-7-8-25(9-10-26(12)18)21(28)16-4-2-3-15-14-6-5-13(22)11-17(14)20(27)19(15)16/h2-6,11H,7-10H2,1H3
• InChIKey: MGQHYIQQSQGEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-9H-fluoren-9-one
• IUPAC传统名: 7-chloro-1-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}fluoren-9-one
• 别名: 7-chloro-1-[(3-methyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-9H-fluoren-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.138887
• LogD (pH = 7.4): 2.1395535
• Log P: 2.139562
• 摩尔折射率: 108.5667 cm^3
• 极化性: 41.233517 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -4.92
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 1