3-[5-(1H-imidazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 497662
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CCC(=O)N1CCN(CC1)C)CCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CCC2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H29N7O/c1-23-7-9-25(10-8-23)19(27)4-3-16-11-18-14-24(5-2-6-26(18)22-16)13-17-12-20-15-21-17/h11-12,15H,2-10,13-14H2,1H3,(H,20,21)
• InChIKey: BQLDLVSNZIJVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(1H-imidazol-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 5-(1H-imidazol-4-ylmethyl)-2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.908477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9720533
• LogD (pH = 7.4): -1.0815492
• Log P: -0.71782446
• 摩尔折射率: 116.4737 cm^3
• 极化性: 40.20921 Å^3
• 极化表面积: 73.29 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: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.19
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5