7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 845870
• 分子式: C24H28N4
• 平均质量: 372.50592
• 单一同位素质量: 372.23139692
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C24H28N4/c1-20(18-22-10-6-3-7-11-22)19-27-15-14-24-26-25-23(28(24)17-16-27)13-12-21-8-4-2-5-9-21/h2-11,18H,12-17,19H2,1H3/b20-18+
• InChIKey: DEOBDHDSCCIEEE-CZIZESTLSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7995473
• LogD (pH = 7.4): 3.5515382
• Log P: 4.1777744
• 摩尔折射率: 117.7026 cm^3
• 极化性: 44.23101 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.13
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6