N-{2-[7-(2,3,6-trifluorobenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclohexanecarboxamide

• ChemBase编号: 606034
• 分子式: C22H26F3N5O2
• 平均质量: 449.4693496
• 单一同位素质量: 449.20385976
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)c1c(c(ccc1F)F)F)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C22H26F3N5O2/c23-15-6-7-16(24)20(25)19(15)22(32)29-11-9-18-28-27-17(30(18)13-12-29)8-10-26-21(31)14-4-2-1-3-5-14/h6-7,14H,1-5,8-13H2,(H,26,31)
• InChIKey: KHTRHKSUSLJOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2,3,6-trifluorobenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclohexanecarboxamide
• IUPAC传统名: N-{2-[7-(2,3,6-trifluorobenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclohexanecarboxamide
• 别名: N-{2-[7-(2,3,6-trifluorobenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.995524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0754397
• LogD (pH = 7.4): 2.0755212
• Log P: 2.0755222
• 摩尔折射率: 113.4625 cm^3
• 极化性: 41.6098 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -6.07
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5