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

• ChemBase编号: 728663
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N6/c1-2-5-18-17(4-1)15(13-23-18)6-10-25-11-8-22-20(25)19-12-16-14-21-7-3-9-26(16)24-19/h1-2,4-5,8,11-13,21,23H,3,6-7,9-10,14H2
• InChIKey: ROLUHRUSLJYNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1H-indole
• IUPAC传统名: 3-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]-1H-indole
• 别名: 2-{1-[2-(1H-indol-3-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: 17.109262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.69131964
• LogD (pH = 7.4): 0.9462572
• Log P: 2.3956137
• 摩尔折射率: 124.0185 cm^3
• 极化性: 40.669525 Å^3
• 极化表面积: 63.46 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: 3
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.49
• 极化表面积: 63.46 Å^2
• 可自由旋转的化学键: 4