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

• ChemBase编号: 849200
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2cc3c(OCCC3)cc2)ccn1
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1Cc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H23N5O/c1-3-16-11-15(4-5-19(16)26-10-1)14-24-9-7-22-20(24)18-12-17-13-21-6-2-8-25(17)23-18/h4-5,7,9,11-12,21H,1-3,6,8,10,13-14H2
• InChIKey: JTQKOBUFANHYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-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-6-ylmethyl)-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-6-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

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74544257
• LogD (pH = 7.4): 0.8857772
• Log P: 2.3349762
• 摩尔折射率: 122.5508 cm^3
• 极化性: 39.057922 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: 1.19
• LOG S: -1.76
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3