1-(2-methoxyphenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 776765
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(ncc(c1)C(=O)NCc1nn2c(c1)CNCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20N6O2/c1-26-17-5-3-2-4-16(17)24-12-13(9-21-24)18(25)20-10-14-8-15-11-19-6-7-23(15)22-14/h2-5,8-9,12,19H,6-7,10-11H2,1H3,(H,20,25)
• InChIKey: FWIFXKRUXYORMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.110564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.57859
• LogD (pH = 7.4): 0.08973781
• Log P: 0.5163395
• 摩尔折射率: 109.0083 cm^3
• 极化性: 37.252457 Å^3
• 极化表面积: 86.0 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: 2
• Log P: 0.71
• LOG S: -2.38
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 5