N-(1-{7-[(2,4-difluorophenyl)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: 321854
• 分子式: C20H21F2N5O2
• 平均质量: 401.4098464
• 单一同位素质量: 401.16633138
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)F)F)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C20H21F2N5O2/c1-13(23-20(28)17-3-2-10-29-17)19-25-24-18-6-7-26(8-9-27(18)19)12-14-4-5-15(21)11-16(14)22/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,28)
• InChIKey: YKSFYOIDXKGJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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-(2,4-difluorobenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5065782
• LogD (pH = 7.4): 1.2086616
• Log P: 1.708895
• 摩尔折射率: 104.5707 cm^3
• 极化性: 38.146503 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.07
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5