N,N-diethyl-4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}aniline

• ChemBase编号: 453738
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1)CC
• InChI: InChI=1S/C25H33N5/c1-3-29(4-2)23-13-10-22(11-14-23)20-28-17-16-25-27-26-24(30(25)19-18-28)15-12-21-8-6-5-7-9-21/h5-11,13-14H,3-4,12,15-20H2,1-2H3
• InChIKey: BEPNSTMDFIYRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}aniline
• IUPAC传统名: N,N-diethyl-4-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}aniline
• 别名: N,N-diethyl-4-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2591666
• LogD (pH = 7.4): 3.3728838
• Log P: 4.1461573
• 摩尔折射率: 127.0278 cm^3
• 极化性: 47.356724 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.58
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5