N,N-dimethyl-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: 839710
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1)C
• InChI: InChI=1S/C23H29N5/c1-26(2)21-11-8-20(9-12-21)18-27-15-14-23-25-24-22(28(23)17-16-27)13-10-19-6-4-3-5-7-19/h3-9,11-12H,10,13-18H2,1-2H3
• InChIKey: OZXIMALKMGUJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-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-dimethyl-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-dimethyl-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): 0.8222211
• LogD (pH = 7.4): 2.6647573
• Log P: 3.4325414
• 摩尔折射率: 117.5306 cm^3
• 极化性: 43.66652 Å^3
• 极化表面积: 37.19 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: 2.97
• LOG S: -4.92
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5