N-(1-{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-2-carboxamide

• ChemBase编号: 390479
• 分子式: C21H24FN5O3
• 平均质量: 413.4453632
• 单一同位素质量: 413.18631787
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)F)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C)F
• InChI: InChI=1S/C21H24FN5O3/c1-14(23-21(28)18-4-3-11-30-18)20-25-24-19-7-8-26(9-10-27(19)20)13-15-12-16(29-2)5-6-17(15)22/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,28)
• InChIKey: PZDUSVDCVSXEHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8034378
• LogD (pH = 7.4): 0.9108321
• Log P: 1.4085218
• 摩尔折射率: 110.8175 cm^3
• 极化性: 40.943756 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.69
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5