N-(2-fluoro-5-methylphenyl)-3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

• ChemBase编号: 726277
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: n12c(nnc1CCN(C(=O)Nc1c(ccc(c1)C)F)CC2)Cc1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1)F
• InChI: InChI=1S/C20H21FN6O/c1-14-4-5-16(21)17(11-14)23-20(28)26-8-6-18-24-25-19(27(18)10-9-26)12-15-3-2-7-22-13-15/h2-5,7,11,13H,6,8-10,12H2,1H3,(H,23,28)
• InChIKey: SWARLEVTMYTCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• 别名: N-(2-fluoro-5-methylphenyl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.419322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5713474
• LogD (pH = 7.4): 1.7259611
• Log P: 1.7285
• 摩尔折射率: 106.3921 cm^3
• 极化性: 38.583996 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.83
• LOG S: -1.38
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3