2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[(2,3,4-trifluorophenyl)methyl]-1H-imidazole

• ChemBase编号: 752932
• 分子式: C17H16F3N5
• 平均质量: 347.3376496
• 单一同位素质量: 347.1357802
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(c(c(cc2)F)F)F)ccn1
• Canonical SMILES: Fc1ccc(c(c1F)F)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H16F3N5/c18-13-3-2-11(15(19)16(13)20)10-24-7-5-22-17(24)14-8-12-9-21-4-1-6-25(12)23-14/h2-3,5,7-8,21H,1,4,6,9-10H2
• InChIKey: YSAQMBQYLAIJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[(2,3,4-trifluorophenyl)methyl]-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[(2,3,4-trifluorophenyl)methyl]imidazole
• 别名: 2-[1-(2,3,4-trifluorobenzyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6439851
• LogD (pH = 7.4): 0.9870998
• Log P: 2.4362962
• 摩尔折射率: 108.8262 cm^3
• 极化性: 32.747055 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.21
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3