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

• ChemBase编号: 599374
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20N6O2/c1-26-17-5-3-2-4-14(17)15-9-16(22-21-15)18(25)20-10-12-8-13-11-19-6-7-24(13)23-12/h2-5,8-9,19H,6-7,10-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: JVYIOUBEZVKCBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.190062
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.407042
• LogD (pH = 7.4): 0.2543921
• Log P: 0.50853115
• 摩尔折射率: 108.9757 cm^3
• 极化性: 37.926655 Å^3
• 极化表面积: 96.86 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: 3
• Log P: -0.82
• LOG S: -2.38
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 5