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

• ChemBase编号: 762790
• 分子式: C27H38FN5O
• 平均质量: 467.6219232
• 单一同位素质量: 467.30603908
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CCC1=C(CCCC1(C)C)C)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C27H38FN5O/c1-20-5-4-13-27(2,3)23(20)11-15-32-16-12-25-31-30-24(33(25)18-17-32)10-14-29-26(34)19-21-6-8-22(28)9-7-21/h6-9H,4-5,10-19H2,1-3H3,(H,29,34)
• InChIKey: HFUXHPUCSRHZMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.856348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2932529
• LogD (pH = 7.4): 1.9913417
• Log P: 3.3356335
• 摩尔折射率: 136.1864 cm^3
• 极化性: 51.37296 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8