N-(2-{7-[(4-fluoro-3-methoxyphenyl)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: 384469
• 分子式: C21H24FN5O3
• 平均质量: 413.4453632
• 单一同位素质量: 413.18631787
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1cc(c(cc1)F)OC)CC2
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C21H24FN5O3/c1-29-18-12-15(2-3-17(18)22)13-26-8-5-20-25-24-19(27(20)10-9-26)4-7-23-21(28)16-6-11-30-14-16/h2-3,6,11-12,14H,4-5,7-10,13H2,1H3,(H,23,28)
• InChIKey: ZISILHFJYPPTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-fluoro-3-methoxyphenyl)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-[(4-fluoro-3-methoxyphenyl)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-(4-fluoro-3-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1736735
• LogD (pH = 7.4): 0.569072
• Log P: 1.1567692
• 摩尔折射率: 111.1455 cm^3
• 极化性: 40.94222 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: 0.21
• LOG S: -3.84
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6