N-(1-{7-[(2,4-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide

• ChemBase编号: 440944
• 分子式: C23H27F2N5O2
• 平均质量: 443.4895864
• 单一同位素质量: 443.21328157
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)F)F)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1F)F)NC(=O)c1ccco1)C
• InChI: InChI=1S/C23H27F2N5O2/c1-15(2)12-19(26-23(31)20-4-3-11-32-20)22-28-27-21-7-8-29(9-10-30(21)22)14-16-5-6-17(24)13-18(16)25/h3-6,11,13,15,19H,7-10,12,14H2,1-2H3,(H,26,31)
• InChIKey: KGTPHYMIAPHWCQ-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}-3-methylbutyl)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}-3-methylbutyl)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]-3-methylbutyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74755853
• LogD (pH = 7.4): 2.46279
• Log P: 2.963005
• 摩尔折射率: 118.2443 cm^3
• 极化性: 43.624115 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.86
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6