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

• ChemBase编号: 775054
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19N5O2/c1-25-18(24)14-4-2-13(3-5-14)12-22-8-7-20-17(22)16-10-15-11-19-6-9-23(15)21-16/h2-5,7-8,10,19H,6,9,11-12H2,1H3
• InChIKey: WWOFCJLJDIMDLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42336333
• LogD (pH = 7.4): 1.3835622
• Log P: 1.9517076
• 摩尔折射率: 115.3369 cm^3
• 极化性: 36.240337 Å^3
• 极化表面积: 73.97 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: 0.15
• LOG S: -2.09
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5