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

• ChemBase编号: 661086
• 分子式: C16H19ClFN5O
• 平均质量: 351.8063632
• 单一同位素质量: 351.12621615
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(c(ccc1F)C)Cl)C
• Canonical SMILES: CC(c1nnc2n1CCNCC2)NC(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C16H19ClFN5O/c1-9-3-4-11(18)13(14(9)17)16(24)20-10(2)15-22-21-12-5-6-19-7-8-23(12)15/h3-4,10,19H,5-8H2,1-2H3,(H,20,24)
• InChIKey: ILEXARLGGPDSBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.156787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5132864
• LogD (pH = 7.4): -0.028249469
• Log P: 1.5158914
• 摩尔折射率: 91.9021 cm^3
• 极化性: 33.798145 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.15
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3