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

• ChemBase编号: 348930
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2n(c3c(cc(cc3)OC)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc(c(c1)C)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H21N5O/c1-13-10-15(24-2)4-5-17(13)22-9-7-20-18(22)16-11-14-12-19-6-3-8-23(14)21-16/h4-5,7,9-11,19H,3,6,8,12H2,1-2H3
• InChIKey: JJTIIQUBXWDCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-2-methylphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(4-methoxy-2-methylphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(4-methoxy-2-methylphenyl)-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): -0.74029917
• LogD (pH = 7.4): 0.84959793
• Log P: 2.2974257
• 摩尔折射率: 125.1657 cm^3
• 极化性: 36.86908 Å^3
• 极化表面积: 56.9 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: 2.08
• LOG S: -2.33
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3