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

• ChemBase编号: 500815
• 分子式: C26H27N5
• 平均质量: 409.52608
• 单一同位素质量: 409.22664589
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)c1ccccc1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C26H27N5/c1-29(23-10-6-3-7-11-23)24-14-12-21(13-15-24)20-30-17-16-25-27-28-26(31(25)19-18-30)22-8-4-2-5-9-22/h2-15H,16-20H2,1H3
• InChIKey: XYAYSEJMLGKFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-phenyl-4-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)aniline
• IUPAC传统名: N-methyl-N-phenyl-4-({3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)aniline
• 别名: N-methyl-N-phenyl-4-[(3-phenyl-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): 2.0961993
• LogD (pH = 7.4): 3.8655932
• Log P: 4.6108966
• 摩尔折射率: 137.8229 cm^3
• 极化性: 48.606876 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.8
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5