1-[4-(oxolan-2-ylmethoxy)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 666893
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2n(c3ccc(OCC4OCCC4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C21H25N5O2/c1-3-19(27-12-1)15-28-18-6-4-16(5-7-18)25-11-9-23-21(25)20-13-17-14-22-8-2-10-26(17)24-20/h4-7,9,11,13,19,22H,1-3,8,10,12,14-15H2
• InChIKey: FAOHYMXKWATDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(oxolan-2-ylmethoxy)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[4-(oxolan-2-ylmethoxy)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[4-(tetrahydro-2-furanylmethoxy)phenyl]-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): -0.83534545
• LogD (pH = 7.4): 0.7547605
• Log P: 2.2025936
• 摩尔折射率: 138.3792 cm^3
• 极化性: 42.425987 Å^3
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.2
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 5