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

• ChemBase编号: 435458
• 分子式: C24H30F3N5O2
• 平均质量: 477.5225096
• 单一同位素质量: 477.23515989
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N5O2/c25-24(26,27)19-8-4-5-17(15-19)16-22(33)31-12-10-21-30-29-20(32(21)14-13-31)9-11-28-23(34)18-6-2-1-3-7-18/h4-5,8,15,18H,1-3,6-7,9-14,16H2,(H,28,34)
• InChIKey: BVJPNSVQURKPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{2-[3-(trifluoromethyl)phenyl]acetyl}-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-(trifluoromethyl)phenyl]acetyl}-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-(trifluoromethyl)phenyl]acetyl}-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: 15.462973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5053477
• LogD (pH = 7.4): 2.5054293
• Log P: 2.5054302
• 摩尔折射率: 122.8384 cm^3
• 极化性: 45.536503 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -6.54
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6