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

• ChemBase编号: 333199
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CC1OCCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CC1CCCO1
• InChI: InChI=1S/C15H21N5O/c1-3-13(21-8-1)11-19-7-5-17-15(19)14-9-12-10-16-4-2-6-20(12)18-14/h5,7,9,13,16H,1-4,6,8,10-11H2
• InChIKey: YVKVHCWNAYHFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(tetrahydro-2-furanylmethyl)-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): -2.3814478
• LogD (pH = 7.4): -0.74698144
• Log P: 0.7023063
• 摩尔折射率: 101.8191 cm^3
• 极化性: 31.39844 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: -1.21
• LOG S: -0.57
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3