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

• ChemBase编号: 663012
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(cc3c(c2)CCC3)OC)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H25N5O/c1-27-20-11-16-5-2-4-15(16)10-17(20)14-25-9-7-23-21(25)19-12-18-13-22-6-3-8-26(18)24-19/h7,9-12,22H,2-6,8,13-14H2,1H3
• InChIKey: YVKSUNYWWLCIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-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-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[(6-methoxy-2,3-dihydro-1H-inden-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): -0.22209005
• LogD (pH = 7.4): 1.409008
• Log P: 2.8582046
• 摩尔折射率: 127.5214 cm^3
• 极化性: 40.822353 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: 1.59
• LOG S: -2.2
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4