1-{2-[(4-chlorophenyl)methoxy]ethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 665482
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20ClN5O/c19-15-3-1-14(2-4-15)13-25-10-9-23-7-6-21-18(23)17-11-16-12-20-5-8-24(16)22-17/h1-4,6-7,11,20H,5,8-10,12-13H2
• InChIKey: LYSAXVNQMMPYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-chlorophenyl)methoxy]ethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{2-[(4-chlorophenyl)methoxy]ethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-(1-{2-[(4-chlorobenzyl)oxy]ethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12649216
• LogD (pH = 7.4): 1.9370639
• Log P: 2.5052998
• 摩尔折射率: 119.1599 cm^3
• 极化性: 38.056015 Å^3
• 极化表面积: 56.9 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.77
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6