5-[(benzyloxy)methyl]-4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole

• ChemBase编号: 365072
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(n2c(nn1)CCC2)Cn1c(c(nc1)c1ccccc1)COCc1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1COCc1ccccc1)Cc1nnc2n1CCC2
• InChI: InChI=1S/C23H23N5O/c1-3-8-18(9-4-1)15-29-16-20-23(19-10-5-2-6-11-19)24-17-27(20)14-22-26-25-21-12-7-13-28(21)22/h1-6,8-11,17H,7,12-16H2
• InChIKey: YFBNIARZDYYSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• 别名: 3-({5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}methyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7556238
• LogD (pH = 7.4): 2.9215415
• Log P: 2.92424
• 摩尔折射率: 114.0742 cm^3
• 极化性: 43.997864 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.39
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7