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

• ChemBase编号: 694642
• 分子式: C25H25FN6O3
• 平均质量: 476.5028032
• 单一同位素质量: 476.19721691
• SMILES: n12c(nnc1CCN(C(=O)c1cc(N3C(=O)CCC3)ccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C25H25FN6O3/c26-19-6-1-4-17(14-19)24(34)27-16-22-29-28-21-9-11-30(12-13-32(21)22)25(35)18-5-2-7-20(15-18)31-10-3-8-23(31)33/h1-2,4-7,14-15H,3,8-13,16H2,(H,27,34)
• InChIKey: MDQWZZSUEYFLER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.137266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6225012
• LogD (pH = 7.4): 0.62255645
• Log P: 0.6225572
• 摩尔折射率: 128.6728 cm^3
• 极化性: 47.174225 Å^3
• 极化表面积: 100.43 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -6.28
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5