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

• ChemBase编号: 789642
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(c2n(C(c3n(ccn3)C)CCC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCCC(n1ccnc1c1nn2c(c1)CNCCC2)c1nccn1C
• InChI: InChI=1S/C18H25N7/c1-3-5-16(18-21-7-10-23(18)2)24-11-8-20-17(24)15-12-14-13-19-6-4-9-25(14)22-15/h7-8,10-12,16,19H,3-6,9,13H2,1-2H3
• InChIKey: LCUDUQZQNDPKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[1-(1-methylimidazol-2-yl)butyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[1-(1-methyl-1H-imidazol-2-yl)butyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1398096
• LogD (pH = 7.4): 0.22067297
• Log P: 1.7224182
• 摩尔折射率: 118.9744 cm^3
• 极化性: 37.76171 Å^3
• 极化表面积: 65.49 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: 1
• Log P: -0.02
• LOG S: -1.96
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5