N-(2-{7-[(2-fluorophenyl)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: 446073
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C(c1ccoc1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN5O2/c21-17-4-2-1-3-15(17)13-25-9-6-19-24-23-18(26(19)11-10-25)5-8-22-20(27)16-7-12-28-14-16/h1-4,7,12,14H,5-6,8-11,13H2,(H,22,27)
• InChIKey: CQDGHYIZZJXTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-fluorophenyl)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-[(2-fluorophenyl)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-(2-fluorobenzyl)-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): -1.0610938
• LogD (pH = 7.4): 0.6901135
• Log P: 1.3144405
• 摩尔折射率: 104.6823 cm^3
• 极化性: 38.396183 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: 0.35
• LOG S: -3.7
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6