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

• ChemBase编号: 404907
• 分子式: C21H23F2N5O2
• 平均质量: 415.4364264
• 单一同位素质量: 415.18198144
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C21H23F2N5O2/c1-13-10-16(14(2)30-13)21(29)24-11-19-26-25-18-6-7-27(8-9-28(18)19)12-15-4-3-5-17(22)20(15)23/h3-5,10H,6-9,11-12H2,1-2H3,(H,24,29)
• InChIKey: ZCQMYLZPIBWVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,3-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({7-[(2,3-difluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[7-(2,3-difluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6334309
• LogD (pH = 7.4): 1.0916121
• Log P: 1.6192523
• 摩尔折射率: 110.4987 cm^3
• 极化性: 39.822884 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: 1.33
• LOG S: -4.73
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5