N-({7-[(3,5-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 537682
• 分子式: C21H23F2N5O3
• 平均质量: 431.4358264
• 单一同位素质量: 431.17689606
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)F)F)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H23F2N5O3/c1-30-13-17-2-3-18(31-17)21(29)24-11-20-26-25-19-4-5-27(6-7-28(19)20)12-14-8-15(22)10-16(23)9-14/h2-3,8-10H,4-7,11-13H2,1H3,(H,24,29)
• InChIKey: WYMVANYVDHNWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3,5-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[(3,5-difluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(3,5-difluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.719332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3862742
• LogD (pH = 7.4): 0.35470122
• Log P: 0.9359086
• 摩尔折射率: 111.5214 cm^3
• 极化性: 40.71229 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.52
• LOG S: -4.28
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6