methyl 3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethoxy]benzoate

• ChemBase编号: 514857
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCOc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)OCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H21N5O3/c1-26-19(25)14-3-2-4-16(11-14)27-10-9-23-7-6-21-18(23)17-12-15-13-20-5-8-24(15)22-17/h2-4,6-7,11-12,20H,5,8-10,13H2,1H3
• InChIKey: YIBJDOIDONKZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethoxy]benzoate
• IUPAC传统名: methyl 3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethoxy]benzoate
• 别名: methyl 3-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethoxy}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5074987
• LogD (pH = 7.4): 1.3030487
• Log P: 1.8712841
• 摩尔折射率: 121.2765 cm^3
• 极化性: 38.76879 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.4
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 7