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

• ChemBase编号: 837922
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(c2n(c3cc(Cn4ncnc4)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C19H20N8/c1-3-15(12-25-14-21-13-23-25)9-16(4-1)26-8-6-22-19(26)18-10-17-11-20-5-2-7-27(17)24-18/h1,3-4,6,8-10,13-14,20H,2,5,7,11-12H2
• InChIKey: IZNZTZCAVWXUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]methyl}-1,2,4-triazole
• 别名: 2-{1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6306663
• LogD (pH = 7.4): -0.040346395
• Log P: 1.4074892
• 摩尔折射率: 146.3514 cm^3
• 极化性: 39.859375 Å^3
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.33
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4