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

• ChemBase编号: 772269
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc(c(cc1)F)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C19H26FN5O/c1-12(2)10-16(18-24-23-17-6-7-21-8-9-25(17)18)22-19(26)14-4-5-15(20)13(3)11-14/h4-5,11-12,16,21H,6-10H2,1-3H3,(H,22,26)
• InChIKey: XLGVSIWRWYAVOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.797833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8631466
• LogD (pH = 7.4): 0.62200344
• Log P: 2.165957
• 摩尔折射率: 100.7709 cm^3
• 极化性: 37.348705 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.27
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5