2-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 681512
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(nc2c([nH]1)cccc2)N1CCN(Cc2nn3c(c2)CNCCC3)CC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N7/c1-2-5-18-17(4-1)21-19(22-18)25-10-8-24(9-11-25)14-15-12-16-13-20-6-3-7-26(16)23-15/h1-2,4-5,12,20H,3,6-11,13-14H2,(H,21,22)
• InChIKey: FBEREWDFDZKBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-1H-1,3-benzodiazole
• 别名: 2-{[4-(1H-benzimidazol-2-yl)-1-piperazinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.284914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.739094
• LogD (pH = 7.4): 0.18893929
• Log P: 1.4995073
• 摩尔折射率: 113.9362 cm^3
• 极化性: 40.273308 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.09
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3