2-[(2-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-1H-imidazole

• ChemBase编号: 684009
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: c12n(nc(c1)CN1CC3N(CC1)CCCC3)CCCN(C2)Cc1ncc[nH]1
• Canonical SMILES: C1CCN2C(C1)CN(CC2)Cc1nn2c(c1)CN(CCC2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H31N7/c1-2-8-26-11-10-25(14-18(26)4-1)13-17-12-19-15-24(7-3-9-27(19)23-17)16-20-21-5-6-22-20/h5-6,12,18H,1-4,7-11,13-16H2,(H,21,22)
• InChIKey: ZOJDYKQCZMZQAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.876443
• LogD (pH = 7.4): -0.9042662
• Log P: 0.61022955
• 摩尔折射率: 119.0552 cm^3
• 极化性: 41.632446 Å^3
• 极化表面积: 56.22 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: -0.33
• LOG S: -1.91
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4