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

• ChemBase编号: 405670
• 分子式: C30H32FN5O
• 平均质量: 497.6063832
• 单一同位素质量: 497.25908889
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C30H32FN5O/c1-22-5-2-3-8-27(22)25-7-4-6-24(19-25)21-35-16-14-29-34-33-28(36(29)18-17-35)13-15-32-30(37)20-23-9-11-26(31)12-10-23/h2-12,19H,13-18,20-21H2,1H3,(H,32,37)
• InChIKey: HCBYVDOEQODWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(7-{[3-(2-methylphenyl)phenyl]methyl}-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-{[3-(2-methylphenyl)phenyl]methyl}-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'-methyl-3-biphenylyl)methyl]-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: 14.759087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8567291
• LogD (pH = 7.4): 3.6201181
• Log P: 4.315007
• 摩尔折射率: 146.3977 cm^3
• 极化性: 56.233315 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: 3.09
• LOG S: -6.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8