7-[(2-fluoro-5-methoxyphenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 449546
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(ccc(c1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCn2c(CC1)nnc2CCc1ccccc1)F
• InChI: InChI=1S/C22H25FN4O/c1-28-19-8-9-20(23)18(15-19)16-26-12-11-22-25-24-21(27(22)14-13-26)10-7-17-5-3-2-4-6-17/h2-6,8-9,15H,7,10-14,16H2,1H3
• InChIKey: ACWZKNINGOVYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2-fluoro-5-methoxybenzyl)-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0498009
• LogD (pH = 7.4): 2.7777107
• Log P: 3.309528
• 摩尔折射率: 109.7816 cm^3
• 极化性: 40.99192 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.23
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5