N-(2-{7-[(2-fluoro-5-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: 459124
• 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(Cc1c(ccc(c1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1)F
• InChI: InChI=1S/C21H24FN5O3/c1-29-17-2-3-18(22)16(12-17)13-26-8-5-20-25-24-19(27(20)10-9-26)4-7-23-21(28)15-6-11-30-14-15/h2-3,6,11-12,14H,4-5,7-10,13H2,1H3,(H,23,28)
• InChIKey: WGFICUJCSHDXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-fluoro-5-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-[(2-fluoro-5-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-(2-fluoro-5-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): -1.0969554
• LogD (pH = 7.4): 0.6284241
• Log P: 1.1567692
• 摩尔折射率: 111.1455 cm^3
• 极化性: 40.941574 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: 0.41
• LOG S: -3.69
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6