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

• ChemBase编号: 610259
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2CN(CC2)CCOC)ccn1
• Canonical SMILES: COCCN1CCC(C1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H28N6O/c1-25-10-9-22-7-3-15(13-22)14-23-8-5-20-18(23)17-11-16-12-19-4-2-6-24(16)21-17/h5,8,11,15,19H,2-4,6-7,9-10,12-14H2,1H3
• InChIKey: IUIIVKYXPCSOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-(1-{[1-(2-methoxyethyl)-3-pyrrolidinyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.12383
• LogD (pH = 7.4): -3.2717144
• Log P: 0.32113668
• 摩尔折射率: 120.1772 cm^3
• 极化性: 38.4492 Å^3
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -1.13
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 6