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

• ChemBase编号: 607874
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nn3c(c2)CNCCC3)CC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H24N6S/c1-2-5-18-17(4-1)21-19(26-18)24-10-8-23(9-11-24)14-15-12-16-13-20-6-3-7-25(16)22-15/h1-2,4-5,12,20H,3,6-11,13-14H2
• InChIKey: QFCYLZDHXZCCLE-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)-1,3-benzothiazole
• IUPAC传统名: 2-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-1,3-benzothiazole
• 别名: 2-{[4-(1,3-benzothiazol-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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1428034
• LogD (pH = 7.4): 1.0795007
• Log P: 2.353475
• 摩尔折射率: 116.0964 cm^3
• 极化性: 41.236233 Å^3
• 极化表面积: 49.22 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: 1
• Log P: 0.86
• LOG S: -1.61
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 3