1-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 322293
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2n(C3Cc4c(OC3)cccc4)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1COc2c(C1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-2-5-18-14(4-1)10-16(13-25-18)23-9-7-21-19(23)17-11-15-12-20-6-3-8-24(15)22-17/h1-2,4-5,7,9,11,16,20H,3,6,8,10,12-13H2
• InChIKey: INGQXZZMPHBIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(3,4-dihydro-2H-chromen-3-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): -1.0512731
• LogD (pH = 7.4): 0.5782597
• Log P: 2.0274224
• 摩尔折射率: 117.0964 cm^3
• 极化性: 37.215996 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: 0.76
• LOG S: -1.29
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2