3-(2-chlorophenyl)-5-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 472048
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(c(C(=O)NCc2nn3c(c2)CNCC3)c(on1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H18ClN5O2/c1-11-16(17(23-26-11)14-4-2-3-5-15(14)19)18(25)21-9-12-8-13-10-20-6-7-24(13)22-12/h2-5,8,20H,6-7,9-10H2,1H3,(H,21,25)
• InChIKey: IIFQNQINIUARSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-5-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-(2-chlorophenyl)-5-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-oxazole-4-carboxamide
• 别名: 3-(2-chlorophenyl)-5-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.651166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3055056
• LogD (pH = 7.4): 1.3628181
• Log P: 1.7894193
• 摩尔折射率: 110.3441 cm^3
• 极化性: 38.24604 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.22
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4