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

• ChemBase编号: 823666
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1nc[nH]c1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C15H19N7/c1-3-16-10-13-8-14(20-22(13)5-1)15-18-4-7-21(15)6-2-12-9-17-11-19-12/h4,7-9,11,16H,1-3,5-6,10H2,(H,17,19)
• InChIKey: GVBDGELTQBZSNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4341955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7238173
• LogD (pH = 7.4): -1.311631
• Log P: 0.20820495
• 摩尔折射率: 105.309 cm^3
• 极化性: 32.24243 Å^3
• 极化表面积: 76.35 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: 4
• 质子供体: 2
• Log P: -1.41
• LOG S: -0.47
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4