1-(oxan-4-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 787206
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c2n(ccn2)C2CCOCC2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1CCOCC1
• InChI: InChI=1S/C15H21N5O/c1-4-16-11-13-10-14(18-20(13)6-1)15-17-5-7-19(15)12-2-8-21-9-3-12/h5,7,10,12,16H,1-4,6,8-9,11H2
• InChIKey: QCDJVGAZIMAMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(oxan-4-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(tetrahydro-2H-pyran-4-yl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8371577
• LogD (pH = 7.4): -1.2043322
• Log P: 0.24490334
• 摩尔折射率: 102.0399 cm^3
• 极化性: 31.3984 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.06
• LOG S: -0.69
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2