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}-2,6-difluorobenzamide

• ChemBase编号: 313290
• 分子式: C20H20F2N6O2S
• 平均质量: 446.4736064
• 单一同位素质量: 446.13365135
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CNC(=O)c3c(F)cccc3F)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C20H20F2N6O2S/c1-11-18(31-12(2)24-11)20(30)27-7-6-15-25-26-16(28(15)9-8-27)10-23-19(29)17-13(21)4-3-5-14(17)22/h3-5H,6-10H2,1-2H3,(H,23,29)
• InChIKey: ORLRGWQTJVYFRA-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}-2,6-difluorobenzamide
• 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}-2,6-difluorobenzamide
• 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)-2,6-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.545427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4820013
• LogD (pH = 7.4): 0.48211753
• Log P: 0.4821469
• 摩尔折射率: 112.0397 cm^3
• 极化性: 40.514496 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: -0.26
• LOG S: -6.06
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4