N-{[7-(dimethyl-1,3-thiazole-5-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-fluorobenzamide

• ChemBase编号: 373572
• 分子式: C20H21FN6O2S
• 平均质量: 428.4831432
• 单一同位素质量: 428.14307316
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CNC(=O)c3cc(F)ccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C20H21FN6O2S/c1-12-18(30-13(2)23-12)20(29)26-7-6-16-24-25-17(27(16)9-8-26)11-22-19(28)14-4-3-5-15(21)10-14/h3-5,10H,6-9,11H2,1-2H3,(H,22,28)
• InChIKey: FISGUGGBSHTBID-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.33929965
• LogD (pH = 7.4): 0.33944306
• Log P: 0.33944497
• 摩尔折射率: 111.8233 cm^3
• 极化性: 40.727783 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -5.75
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4