5-({2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)-1-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 825362
• 分子式: C18H20N8S
• 平均质量: 380.47
• 单一同位素质量: 380.15316368
• SMILES: c1(c2c(ncn2CCSc2n(nnn2)C)c2ccccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1n(CCSc2nnnn2C)cnc1c1ccccc1
• InChI: InChI=1S/C18H20N8S/c1-3-26-12-15(11-20-26)17-16(14-7-5-4-6-8-14)19-13-25(17)9-10-27-18-21-22-23-24(18)2/h4-8,11-13H,3,9-10H2,1-2H3
• InChIKey: OLMATUOOSWDOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)-1-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-({2-[5-(1-ethylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}sulfanyl)-1-methyl-1,2,3,4-tetrazole
• 别名: 5-({2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}thio)-1-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5617363
• LogD (pH = 7.4): 2.6953185
• Log P: 2.6973906
• 摩尔折射率: 131.3404 cm^3
• 极化性: 42.553276 Å^3
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.22
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 7