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

• ChemBase编号: 709056
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc3c(s2)CCCC3)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H22N6S/c1-2-5-16-14(4-1)21-17(25-16)12-23-9-7-20-18(23)15-10-13-11-19-6-3-8-24(13)22-15/h7,9-10,19H,1-6,8,11-12H2
• InChIKey: XQARJKAPRMTTJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.8806387
• LogD (pH = 7.4): 0.74960107
• Log P: 2.198759
• 摩尔折射率: 119.7089 cm^3
• 极化性: 37.912296 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.49
• LOG S: -2.05
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1