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

• ChemBase编号: 400750
• 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(OC(C3)C)cc2)ccn1
• Canonical SMILES: CC1Cc2c(O1)ccc(c2)Cn1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C20H23N5O/c1-14-9-16-10-15(3-4-19(16)26-14)13-24-8-6-22-20(24)18-11-17-12-21-5-2-7-25(17)23-18/h3-4,6,8,10-11,14,21H,2,5,7,9,12-13H2,1H3
• InChIKey: UYHUCXIQBOABLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-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): -0.7734362
• LogD (pH = 7.4): 0.8577835
• Log P: 2.3069825
• 摩尔折射率: 122.3686 cm^3
• 极化性: 39.05619 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: 0.97
• LOG S: -1.57
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3