7-fluoro-2-methyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)quinoline-4-carboxamide

• ChemBase编号: 506028
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c2c(nc(c1)C)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC(c1nnc2n1CCNCC2)C)C
• InChI: InChI=1S/C19H21FN6O/c1-11-9-15(14-4-3-13(20)10-16(14)22-11)19(27)23-12(2)18-25-24-17-5-6-21-7-8-26(17)18/h3-4,9-10,12,21H,5-8H2,1-2H3,(H,23,27)
• InChIKey: KSBFPBLZBBHTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.97433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.342948
• LogD (pH = 7.4): -0.8567208
• Log P: 0.68745023
• 摩尔折射率: 100.5689 cm^3
• 极化性: 38.42262 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.75
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3