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

• ChemBase编号: 514441
• 分子式: C20H21F2N5O2
• 平均质量: 401.4098464
• 单一同位素质量: 401.16633138
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H21F2N5O2/c21-16-2-1-14(11-17(16)22)12-26-7-4-19-25-24-18(27(19)9-8-26)3-6-23-20(28)15-5-10-29-13-15/h1-2,5,10-11,13H,3-4,6-9,12H2,(H,23,28)
• InChIKey: XIXWWKDQROGKFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8736545
• LogD (pH = 7.4): 0.86916155
• Log P: 1.4571424
• 摩尔折射率: 104.8987 cm^3
• 极化性: 38.142426 Å^3
• 极化表面积: 76.19 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: 0.42
• LOG S: -4.34
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6