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

• ChemBase编号: 392156
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c2n([C@@H](c3ccc(cc3)OC)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc(cc1)[C@H](n1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C19H23N5O/c1-14(15-4-6-17(25-2)7-5-15)23-11-9-21-19(23)18-12-16-13-20-8-3-10-24(16)22-18/h4-7,9,11-12,14,20H,3,8,10,13H2,1-2H3/t14-/m1/s1
• InChIKey: YVNAHMIQVKFIGS-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[(1S)-1-(4-methoxyphenyl)ethyl]-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): -0.8088379
• LogD (pH = 7.4): 0.81800795
• Log P: 2.2670941
• 摩尔折射率: 119.059 cm^3
• 极化性: 38.023655 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.35
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4