N-(1-{7-[(2,3,6-trifluorophenyl)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: 478239
• 分子式: C20H20F3N5O2
• 平均质量: 419.4003096
• 单一同位素质量: 419.15690957
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(ccc1F)F)F)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: O=C(c1ccco1)NC(c1nnc2n1CCN(CC2)Cc1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C20H20F3N5O2/c1-12(24-20(29)16-3-2-10-30-16)19-26-25-17-6-7-27(8-9-28(17)19)11-13-14(21)4-5-15(22)18(13)23/h2-5,10,12H,6-9,11H2,1H3,(H,24,29)
• InChIKey: AXUQMBDDHFNTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,3,6-trifluorophenyl)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-[(2,3,6-trifluorophenyl)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-(2,3,6-trifluorobenzyl)-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

Provided by Chembridge

• Log P: 1.12
• LOG S: -4.3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 104.7871 cm^3
• 极化性: 37.92988 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
• Acid pKa: 13.987584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1948576
• LogD (pH = 7.4): 1.4647219
• Log P: 1.851597