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

• ChemBase编号: 327460
• 分子式: C22H23F2N5O2
• 平均质量: 427.4471264
• 单一同位素质量: 427.18198144
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)F)OC)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCn2c(CC1)nnc2CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H23F2N5O2/c1-31-19-11-15(5-6-18(19)24)14-28-8-7-20-26-27-21(29(20)10-9-28)13-25-22(30)16-3-2-4-17(23)12-16/h2-6,11-12H,7-10,13-14H2,1H3,(H,25,30)
• InChIKey: ATHNZHYRFMXYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({7-[(4-fluoro-3-methoxyphenyl)methyl]-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-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: 3-fluoro-N-{[7-(4-fluoro-3-methoxybenzyl)-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: 14.168791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40483698
• LogD (pH = 7.4): 1.3371403
• Log P: 1.9222128
• 摩尔折射率: 114.1491 cm^3
• 极化性: 41.892307 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5